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IV. JOURNAL PUBLICATIONS
1. R. J. Bartlett and
Y. Öhrn, “How quantitative is the concept of maximum
overlap?” Theoret. Chim. Acta 21, 215-234 (1971).
2. R. J. Bartlett and
E. J. Brändas, “Geometric sumrule and the reduced partitioning
procedure,” Int. J. Quantum Chem. Symp. 5, 151-159 (1971).
3. E. J. Brändas
and R. J. Bartlett, “Reduced partitioning technique for configuration
interaction calculations using Padé approximants and inner-projections,”
Chem. Phys. Lett. 8, 153-156 (1971).
4. R. J. Bartlett and
E. J. Brändas, “Reduced partitioning procedure in configuration
interaction studies. I. Ground states,” J. Chem. Phys. 56,
5467-5477 (1972).
5. R. J. Bartlett and
E. J. Brändas, “Reduced partitioning procedure in configuration
interaction studies. II. Excited states,” J. Chem. Phys. 59,
2032-2042 (1973).
6. R. J. Bartlett, J.
C. Bellum and E. J. Brändas, “The treatment of correlation
effects in second-order properties,” Int. J. Quantum Chem.
Symp. 7, 449-462 (1973).
7. R. J. Bartlett and
D. M. Silver, “Correlation energy in LiH, BH, and HF with
many-body perturbation theory using Slater-type atomic orbitals,”
Int. J. Quantum Chem. Symp.8, 271-276 (1974).
8. R. J. Bartlett and
D. M. Silver, “Pair-correlation energies in sodium hydride
with many-body perturbation theory,” Phys. Rev. A 10, 1927-1931
(1974).
9. R. J. Bartlett and
D. M. Silver, “Many-body perturbation theory applied to hydrogen
fluoride,” Chem. Phys. Lett. 29, 199-203 (1974).
10. R. J. Bartlett and
H. Weinstein, “Theoretical treatment of multiple site reactivity
in large molecules,” Chem. Phys. Lett. 30, 441-447 (1975).
11. R. J. Bartlett and
D. M. Silver, “Many-body perturbation theory applied to electron
pair correlation energies. I. Closed-shell first-row diatomic hydrides,”
J. Chem. Phys. 62, 3258-3268 (1975).
12. R. J. Bartlett and
D. M. Silver, “Some aspects of diagrammatic perturbation theory,”
Int. J. Quantum Chem. Symp. 9, 183-198 (1975).
13. D. M. Silver and
R. J. Bartlett, “Modified potentials in many-body perturbation
theory,” Phys. Rev. A 13, 1-12 (1976).
14. T.-S. Nee, R. G.
Parr and R. J. Bartlett, “Direct determination of the rotational
barrier in ethane using perturbation theory,” J. Chem. Phys.
64, 2216-2225 (1976).
15. G. Blyholder, D.
Shihabi, W. V. Wyatt and R. J. Bartlett, “Adsorption and interaction
of C2H4, H2, CO and organic acids on Fe, Co, and Ni,” J. Catalysis
43, 122-130 (1976).
16. R. J. Bartlett and
D. M. Silver, “Many-body perturbation theory applied to electron
pair correlation energies. II. Closed-shell second row-diatomic
hydrides,” J. Chem. Phys. 64, 4578-4586 (1976).
17. D. D. Koelling, D.
E. Ellis and R. J. Bartlett, “Relativistic energy levels and
bonding in actinide hexafluorides,” J. Chem. Phys. 65, 3331-3340
(1976).
18. D. M. Silver, S.
Wilson and R. J. Bartlett, “Modified potentials in many-body
perturbation theory: three-body and four-body contributions,”
Phys. Rev. A 16, 477-483 (1977).
19. R. J. Bartlett and
I. Shavitt, “Comparison of high-order many-body perturbation
theory and configuration interaction for H2O,” Chem. Phys.
Lett. 50, 190-198 (1977).
20. R. J. Bartlett and
R. G. Parr, “Polyatomic force constants from charge densities
and field gradients,” J. Chem. Phys. 67, 5828-5837 (1977).
21. R. J. Bartlett and
I. Shavitt, “Determination of the size-consistency error in
the single and double excitation configuration interaction model,”
Int. J. Quantum Chem. Symp. 11, 165-173 (1977).
22. S. Wilson, D. M.
Silver and R. J. Bartlett, “Many-body effects in the X1S+
states of the hydrogen fluoride, lithium fluoride and boron fluoride
molecules,” Mol. Phys. 33, 1177-1193 (1977).
23. R. J. Bartlett, S.
Wilson and D. M. Silver, “Third-order many-body perturbation
theory for the ground state of the carbon monoxide molecule,”
Int. J. Quantum Chem. 12, 737-757 (1977).
24. G.D. Purvis and R.
J. Bartlett, “The potential energy curve for the X state of
Mg2 calculated with many-body perturbation theory,” J. Chem.
Phys. 68, 2114-2124 (1978).
25. J. W. Kenney III,
J. Simons, G. D. Purvis and R. J. Bartlett, “Low-lying electronic
states of unsaturated carbenes. Comparison with methylene,”
J. Am. Chem. Soc. 100, 6930-6936 (1978).
26. R. J. Bartlett and
G. D. Purvis, “Many-body perturbation theory, coupled-pair
many-electron theory and the importance of quadruple excitations
for the correlation problem,” Proceedings of the American
Theoretical Chemistry Conference, Boulder, Colorado, Int. J. Quantum
Chem. 14, 561-581 (1978).
27. L. T. Redmon, G.
D. Purvis and R. J. Bartlett, “The unimolecular isomerization
of methyl isocyanide to methyl cyanide (Acetonitrile),” J.
Chem. Phys. 69, 5386-5392 (1978).
28. R. J. Bartlett, I.
Shavitt and G. D. Purvis III, “The quartic force field of
H2O determined by many-body methods that include quadruple excitation
effects,” J. Chem. Phys. 71, 281-291 (1979).
29. L. T. Redmon, G.
D. Purvis III and R. J. Bartlett, “Accurate binding energies
of diborane, borane carbonyl and borazane determined by many-body
perturbation theory,” J. Am. Chem. Soc. 101, 2856-2862 (1979).
30. R. J. Bartlett and
G. D. Purvis III, “Molecular hyperpolarizabilities I: Theoretical
calculations including correlation,” Phys. Rev. A 20, 1313-1322
(1979).
31. G. D. Purvis III
and R. J. Bartlett, “The potential energy curve for the X
state of Mg2 calculated with coupled pair many electron theory,”
J. Chem. Phys. 71, 548-550 (1979).
32. G. F. Adams, G. D.
Bent, G. D. Purvis and R. J. Bartlett, “The electronic structure
of the formyl radical HCO,” J. Chem. Phys. 71, 3697-3702 (1979).
33. L. T. Redmon, G.
D. Purvis III and R. J. Bartlett, “Correlation effects in
the isomeric cyanides: HNC«HCN, LiNC«LiCN and BNC«BCN,”
J. Chem. Phys. 72, 986-991 (1980).
34. R. J. Bartlett and
G. D. Purvis III, “Molecular applications of coupled cluster
and many-body perturbation methods,” Proceedings of the Nobel
Symposium on Many-Body Theory, Lerum, Sweden, Physica Scripta 21,
255-265 (1980).
35. G. D. Purvis, III
and R. J. Bartlett, “Molecular hyperpolarizabilities II. A
correlated study of H2O,” Phys. Rev. A 23, 1594-1599 (1981).
36. R. J. Bartlett and
G. D. Purvis, III, “Electron correlation in large molecules
with many-body methods,” Proceedings of the Symposium on Quantum
Chemistry in the Biomedical Sciences, Annals New York Academy of
Sciences 367, 62-82 (1981).
37. G. F. Adams, G. D.
Bent, R. J. Bartlett and G. D. Purvis, “Formaldehyde: electronic
structure calculations for the So and T1 states,” J. Chem.
Phys. 75, 834-842 (1981).
38. G. D. Purvis, III
and R. J. Bartlett, “The reduced linear equation method in
coupled cluster theory,” J. Chem. Phys. 75, 1284-1292 (1981).
39. G. F. Adams, G. D.
Bent, G. D. Purvis and R. J. Bartlett, “Calculation of dissociation
energies using many-body perturbation theory,” Chem. Phys.
Lett. 81, 461-466 (1981).
40. R. J. Bartlett, L.
Kahn and G. D. Purvis, “Structure of HIF,” J. Chem.
Phys. 76, 731-733 (1982).
41. G. D. Purvis, III
and R. J. Bartlett, “A full coupled-cluster singles and doubles
model: The inclusion of disconnected triples,” J. Chem. Phys.
76, 1910-1918 (1982).
42. L.T. Redmon and R.
J. Bartlett, "Multidimensional many-body theory: diagrammatic
implementation of a canonical van Vleck formalism,” J. Chem.
Phys. 76, 1938-1948 (1982).
43. G. F. Adams, R. J.
Bartlett and G. D. Purvis, “On the unimolecular reactions
of CH3O and CH2OH,” Chem. Phys. Lett. 87, 311-314 (1982).
44. G. D. Bent, G. F.
Adams, R. H. Bartram, G.D. Purvis III and R. J. Bartlett, “Many-body
perturbation theory electronic structure calculations for the methoxy
radical. I. Determination of Jahn-Teller energy surfaces, spin-orbit
splitting, and Zeeman effect,” J. Chem. Phys. 76, 4144-4156
(1982).
45. W. D. Laidig, G.
D. Purvis III and R. J. Bartlett, “Localized orbitals in the
coupled-cluster singles and doubles model,” Int. J. Quantum
Chem. Symp. 16, 561-573 (1982).
46. G. F. Adams, D. R.
Yarkony, R. J. Bartlett and G. D. Purvis, “Electronic structure
and vertical excitation spectrum of methylene amidogen CH2N,”
Proceedings of IVth International Congress of Quantum Chemistry,
Int. J. Quantum Chem. 23, 437-446 (1983).
47. G. D. Purvis, III,
R. Shepard, F. B. Brown and R. J. Bartlett, “C2v insertion
pathway for BeH2: A test problem for the coupled-cluster single
and double excitation model,” Proceedings of IVth International
Congress of Quantum Chemistry, Int. J. Quantum Chem. 23, 835-845
(1983).
48. W. D. Laidig, G.
D. Purvis III and R. J. Bartlett, “SCF and localized orbitals
in ethylene: MBPT/CC results and comparisons with one-million configuration
CI,” Chem. Phys. Lett. 97, 209-214 (1983).
49. R. J. Bartlett, H.
Sekino and G.D. Purvis III, “Comparison of MBPT and coupled-cluster
methods with full CI. Importance of triplet excitations and infinite
summations,” Chem. Phys. Lett. 98, 66- 71 (1983).
50. Y. S. Lee and R.
J. Bartlett, “A multireference many-body perturbation theory
study of Be + H2 ® BeH2,” Int. J. Quantum Chem. Symp.
17, 347-356 (1983).
51. W. D. Laidig and
R. J. Bartlett, “A multi-reference coupled-cluster method
for molecular applications,” Chem. Phys. Lett. 104, 424-430
(1984).
52. L. Adamowicz and
R. J. Bartlett, “Extended floating spherical Gaussian basis
sets for molecules. Generation procedure and results for H2O,”
Chem. Phys. Lett. 105, 167-170 (1984).
53. S. A. Kucharski,
Y. S. Lee, G. D. Purvis III and R. J. Bartlett, “Dipole polarizability
of the fluoride ion with many-body methods” Phys. Rev. A 29,
1619-1626 (1984).
54. Y. S. Lee and R.
J. Bartlett, “A study of Be2 with many-body perturbation theory
and a coupled-cluster method including triple excitations,”
J. Chem. Phys. 80, 4371-4377 (1984).
55. L. Adamowicz and R. J. Bartlett, “New efficient numerical
method for solving pair correlation equations or
diatomic molecules,” Int. J. Quantum Chem. 26, 213-221 (1984).
56. L. Adamowicz, W.
D. Laidig and R. J. Bartlett, “Analytical gradients for the
coupled-cluster method,” Int. J. Quantum Chem. Symp. 18, 245-254
(1984).
57. H. Sekino and R.
J. Bartlett, “A linear response, coupled-cluster theory for
excitation energy,” Int. J. Quantum Chem. Symp. 18, 255-265
(1984).
58. L. Adamowicz and
R. J. Bartlett, “Extended floating spherical Gaussian basis
sets for molecules. Alternative correlating orbitals for molecular
energy calculations,” Chem. Phys. Lett. 110, 361-364 (1984).
59. L. Adamowicz and
R. J. Bartlett, “Extended floating spherical Gaussian basis
sets for molecules. FSGO basis for use in advanced correlated calculations
of electronic structures,” Chem. Phys. Lett. 110, 365-368
(1984).
60. Y. S. Lee, S. A.
Kucharski and R. J. Bartlett, “A coupled cluster approach
with triple excitations,” J. Chem. Phys. 81, 5906-5912 (1984).
61. W. D. Laidig, G.
D. Purvis and R. J. Bartlett, “Can simple localized bond orbitals
and coupled-cluster methods predict reliable molecular energies?”
J. Phys. Chem. 89, 2161-2171 (1985).
62. W. D. Laidig, G.
Fitzgerald and R. J. Bartlett, “Is fifth-order MBPT enough?”
Chem. Phys. Lett. 113, 151-158 (1985).
63. S. J. Cole, G. D.
Purvis III and R. J. Bartlett, “Singlet-triplet energy gap
in methylene using many-body methods,” Chem. Phys. Lett. 113,
271-274 (1985).
64. L. Adamowicz, R.
J. Bartlett and E. A. McCullough Jr., “Towards numerical solutions
of the Schrödinger equation for diatomic molecules,”
Phys. Rev. Lett. 54, 426-429 (1985).
65. H. Sekino and R.
J. Bartlett, “Spin density of radicals by finite field many-body
methods,” J. Chem. Phys. 82, 4225-4229 (1985).
66. G. Fitzgerald, R.
Harrison. W. D. Laidig and R. J. Bartlett, “Third-order MBPT
gradients,” J. Chem. Phys. 82, 4379-4380 (1985).
67. G. Fitzgerald, R.
Harrison, W. D. Laidig and R. J. Bartlett, “Analytical gradient
evaluation in coupled-cluster theory,” Chem. Phys. Lett. 117,
433-436 (1985).
68. M. Urban, J. Noga,
S. J. Cole and R. J. Bartlett, “Towards a full CCSDT model
for electron correlation,” J. Chem. Phys. 83, 4041-4046 (1985).
69. E. A. Salter, L.
Adamowicz and R. J. Bartlett, “Coupled cluster and MBPT study
of nickel states,” Chem. Phys. Lett. 122, 23-28 (1985).
70. L. Adamowicz and
R. J. Bartlett, “Coupled cluster calculations with numerical
orbitals for excited states of polar anions,” J. Chem. Phys.
83, 6268-6274 (1985).
71. G. Fitzgerald, T.
J. Lee, H. F. Schaefer III and R. J. Bartlett, “The Open chain
or chemically bonded tructures
of H2O4: The hydroperoxyl radical dimer,” J. Chem. Phys. 83,
6275-6282 (1985).
72. L. Adamowicz and
R. J. Bartlett, “Direct coupled cluster calculations on excited
states,” Int. J. Quantum Chem. 19, 217-220 (1986).
73. G. W. Trucks and R. J. Bartlett, “Isomers of Si2C2: An
MBPT study,” Mulliken Issue, J. Mol. Struct. Theochem)
135, 423-428 (1986).
74. R. J. Harrison, G.
B. Fitzgerald, W. D. Laidig and R. J. Bartlett, “Analytic
MBPT(2) second derivatives,” Chem. Phys. Lett. 124, 291-294
(1986).
75. H. Sekino and R.
J. Bartlett, “Hyperpolarizabilities of the hydrogen fluoride
molecule: A discrepancy between Ttheory and experiment?” J.
Chem. Phys. 84, 2726-2733 (1986).
76. D. H. Magers, R.
J. Harrison and R. J. Bartlett, “Isomers and excitation energies
of C4,” J. Chem. Phys. 84, 3284-3290 (1986).
77. L. Adamowicz and
R. J. Bartlett, “Numerical coupled Hartree-Fock study of the
total (electronic and nuclear) parallel polarizability and hyperpolarizability
for the FH, H2+, HD+, and D2+ molecules,” J.Chem. Phys. 84,
4988-4991 (1986).
78. S. J. Cole, K. Szalewicz,
G. D. Purvis III and R. J. Bartlett, “Correlated calculation
of the interaction in the nitromethane dimer,” J. Chem. Phys.
84, 6833-6836 (1986).
79. L. Adamowicz and
R. J. Bartlett, “Accurate numerical orbital MBPT/CC study
of the electron affinity of fluorine and the dissociation energy
of hydrogen fluoride,” J. Chem. Phys. 84, 6837-6839 (1986).
80. H. Sekino and R.
J. Bartlett, “Frequency dependent nonlinear optical properties
of molecules,” J. Chem. Phys. 85, 976-989 (1986).
81. G. Fitzgerald, S.
J. Cole and R. J. Bartlett, “Electron correlation studies
of SiC2,” J. Chem. Phys. 85, 1701-1703 (1986).
82. L. Adamowicz and
R. J. Bartlett, “Coupled cluster calculation of electron affinities
of LiF,” Chem. Phys. Lett. 129, 159-164 (1986).
83. E. A. Salter, L.
Adamowicz and R. J. Bartlett, “Comment on MBPT/CC nickel calculations,”
Chem. Phys. Lett. 130, 152-154 (1986).
84. H. Sekino and R.
J. Bartlett, “Nuclear spin-spin coupling constants evaluated
using many body methods,” J. Chem. Phys. 85, 3945-3949 (1986).
85. G. Fitzgerald, R.
J. Harrison and R. J. Bartlett, “Analytic energy gradients
for general coupled-cluster methods and fourth-order many-body perturbation
theory,” J. Chem. Phys. 85, 5143-5150 (1986).
86. S. J. Cole, K. Szalewicz
and R. J. Bartlett, “Nitromethane dimer potential energy surface
studies,” Int. J. Quantum Chem. 30, 695-711 (1986).
87. R. J. Harrison and
R. J. Bartlett, “A many-body perturbation theory and coupled
cluster study of the water dimer,” Int. J. Quantum Chem. Symp.
20, 437-443 (1986).
88. R. L. Graham, D.
L. Yeager, J. Olsen, P. Jørgensen, R. Harrison, S. Zarrabian
and R. Bartlett, “Excitation energies in Be: A comparison
of multiconfigurational linear response and full configuration interaction
calculations,” J. Chem. Phys. 85, 6544-6549 (1986).
89. S. J. Cole and R.
J. Bartlett, “Comparison of MBPT and coupled cluster methods
with full CI. II. Polarized basis sets,” J. Chem. Phys. 86,
873-881 (1987).
90. W. D. Laidig, P.
Saxe and R. J. Bartlett, “The description of N2 and F2 potential
energy surfaces using multireference coupled cluster theory,”
J. Chem. Phys. 86, 887-907 (1987).
91. L. Adamowicz and
R. J. Bartlett, “MBPT and coupled cluster calculation on the
neon atom with numerical orbitals,” Int. J. Quantum Chem.
31, 173-177 (1987).
92. J. Noga, R. J. Bartlett
and M. Urban, “Towards a full CCSDT model for electron correlation.
CCSDT-n models,” Chem. Phys. Lett. 134, 126-132 (1987).
93. W. B. Person, J.
S. Kwiatkowski and R. J. Bartlett, “Quantitative prediction
and interpretation of vibrational spectra of organo-phosphorous
compounds Part I. Phosphine oxide (H3PO) and phosphinous acid (H2POH),”
Pimentel Issue, J. Mol. Struct. 157, 237-254 (1987).
94. L. Adamowicz and
R. J. Bartlett, “Optimized virtual orbital space for high-level
correlated calculations,” J. Chem. Phys. 86, 6314-6324 (1987).
95. S. Pal, M. Rittby,
R. J. Bartlett, D. Sinha and D. Mukherjee, “Multireference
coupled-cluster methods using an incomplete model space: Application
to ionization potentials and excitation energies of formaldehyde,”
Chem. Phys. Lett. 137, 273-278 (1987).
96. J. Noga and R. J.
Bartlett, “The full CCSDT model for molecular electronic structure,”
J. Chem. Phys. 86, 7041-7050 (1987).
97. E. A. Salter, H.
Sekino and R. J. Bartlett, “Property evaluation and orbital
relaxation in coupled cluster methods, J. Chem. Phys. 87, 502-509
(1987).
98. J. F. Stanton, R.
J. Bartlett and W. N. Lipscomb, “A coupled-cluster and MBPT
study of B2H6 and BH3,” Chem. Phys. Lett. 138, 525-530 (1987).
99. H. Sekino and R.
J. Bartlett, “Coupled-cluster evaluation of geometrical derivatives
of properties using nonrelaxed orbitals,” Int. J. Quantum
Chem. Symp. 21, 487-493 (1987).
100. R. E. Brown, G.
D. Mendenhall and R. J. Bartlett, “Ab initio studies of hyponitrous
acid,” Int. J. Quantum Chem. Symp. 21, 603-612 (1987).
101. K. Jaworski, W.
B. Person, L. Adamowicz and R. J. Bartlett, “Study of the
conformation of the dilithioacetylene molecule,” Int. J. Quantum
Chem. Symp. 21, 613-621 (1987).
102. J. A. Franz, K.
F. Ferris, D. H. Roberts, R. J. Bartlett and D. H. Magers, “Kinetics
and theoretical treatment of primary radical displacement at sulfur,”
Coal Sci. Technol. 11, 183 (1987).
103. E. A. Salter, G.
W. Trucks, G. Fitzgerald and R. J. Bartlett, “Theory and application
of MBPT(3) gradients: The density approach,” Chem. Phys. Lett.
141, 61-70 (1987).
104. R. J. Bartlett,
S. J. Cole, G. D. Purvis, W. C. Ermler, H. C. Hsieh and I. Shavitt,
“The quartic force field of H2O determined by many-body methods.
II. Effects of triple excitations,” J. Chem. Phys. 87, 6579
6591 (1987).
105. L. Adamowicz, R.
J. Bartlett, J. S. Kwiatkowski and W. B. Person, “Theoretical
study of PO and PO-,” Theor. Chim. Acta 73, 135-145 (1988).
106. L. Adamowicz and
R. J. Bartlett, “Excited state electron affinities of NaF,
LiCl and NaCl,” J. Chem. Phys. 88, 313-316 (1988).
107. J. S. Kwiatkowski,
R. J. Bartlett and W. B. Person, “Contributions from electron
correlation to the relative stabilities of the tautomers of nucleic
acid bases,” J. Am. Chem. Soc. 110, 2353-2358 (1988).
108. M. Rittby and R.
J. Bartlett, “An open-shell spin-restricted coupled cluster
method: Application to ionization potentials in N2,” J. Phys.
Chem. 92, 3033-3036 (1988).
109. S. A. Kucharski,
J. Noga and R. J. Bartlett, “Dipole moment of IF and other
interhalogen molecules, J. Chem. Phys. 88, 1035-1040 (1988).
110. D. H. Magers, E.
A. Salter, R. J. Bartlett, C. Salter, B. A. Hess, Jr. and L. J.
Schaad, “Do stable isomers of N3H3 exist?” J. Am. Chem.
Soc. 110, 3435-3446 (1988).
111. T. Pluta, A. J.
Sadlej and R. J. Bartlett, “Polarizability of OH-,”
Chem. Phys. Lett. 143, 91-96 (1988).
112. G. D. Purvis III,
H. Sekino and R. J. Bartlett, “Multiplicity of many-body wavefunctions
using unrestricted Hartree-Fock reference functions,” Coll.
Czech. Chem. Commun. 53, 2203-2213 (1988).
113. S. Pal, M. Rittby,
R. J. Bartlett, D. Sinha and D. Mukherjee, “Molecular applications
of multireference coupled-cluster methods using an incomplete model
space: Direct calculation of excitation energies,” J. Chem.
Phys. 88, 4357-4366 (1988).
114. G. W. Trucks, J.
Noga and R. J. Bartlett, “Convergence of the coupled-cluster
singles, doubles and triples method,” Chem. Phys. Lett. 145,
548-554 (1988).
115. T. Pluta, R. J.
Bartlett and L. Adamowicz, “Numerical Hartree-Fock characterization
of metastable states of the He2- anion,” Int. J. Quantum Chem.
Symp. 22, 225-230 (1988).
116. G. W. Trucks, E.
A. Salter, C. Sosa and R. J. Bartlett, “Theory and implementation
of the MBPT density matrix. An application to one-electron properties,”
Chem. Phys. Lett. 147, 359-366 (1988).
117. J. F. Stanton, W.
N. Lipscomb and R. J. Bartlett, “Structure, energetics and
vibrational spectra of beryllium borohydride isomers,” J.
Chem. Phys. 88, 5726-5734 (1988).
118. M. Urban and R.
J. Bartlett, “MBPT and coupled-cluster investigation of isomerization
reactions: HCN«HNC, BH3CN-«BH3NC- and HCNBH3«HNCBH3,”
J. Am. Chem. Soc. 110, 4926-4931 (1988).
119. L. Adamowicz, R.
J. Bartlett and A. J. Sadlej, “Optimized virtual orbital space
for high-level correlated calculations. II. Electric properties,”
J. Chem. Phys. 88, 5749-5758 (1988).
120. L. Adamowicz and
R. J. Bartlett, “Very accurate correlated calculations on
diatomic molecules with numerical orbitals: The hydrogen fluoride
molecule,” Phys. Rev. A 37, 1-5 (1988).
121. C. P. Sosa, J. Noga
and R. J. Bartlett, “A study of the Be2 potential curve using
the full (CCSDT) coupled-cluster method: The importance of T4 clusters,”
J. Chem. Phys. 88, 5974-5976 (1988).
122. P. Carsky, R. J.
Bartlett, G. Fitzgerald, J. Noga and V. Spirko, “Ab initio
calculations on the energy of activation and tunneling in the automerization
of cyclobutadiene,” J. Chem. Phys 89, 3008-3015 (1988).
123. D. E. Bernholdt,
D. H. Magers and R. J. Bartlett, “Stability and properties
of C4 isomers,” J. Chem. Phys. 89, 3612-3617 (1988).
124. K. Szalewicz, S.
J. Cole, W. Kolos and R. J. Bartlett, “A theoretical study
of the water dimer interaction,” J. Chem. Phys. 89, 3662-3673
(1988).
125. S. A. Kucharski
and R. J. Bartlett, “Multireference many-body perturbation
theory,” Int. J. Quantum Chem. Symp. 22, 383-405 (1988).
126. R. J. Bartlett and
J. Noga, “The expectation value coupled-cluster method and
analytical energy derivatives,” Chem. Phys. Lett. 150, 29-36
(1988).
127. G. W. Trucks, E.
A. Salter, J. Noga and R. J. Bartlett, “Analytic many-body
perturbation theory MBPT(4) response properties,” Chem. Phys.
Lett. 150, 37-44 (1988).
128. S. Zarrabian and
R. J. Bartlett, “Application of high-order multi-reference
MBPT to the excitation energies of the Be atom,” Chem. Phys.
Lett. 153, 133-138 (1988).
129. C. P. Sosa, J. Noga,
G. D. Purvis III and R. J. Bartlett, “An application of the
full CCSDT coupled-cluster method to potential energy curves: The
CH4®CH3 + H dissociation,” Chem. Phys. Lett. 153, 139-146
(1988).
130. G. W. Trucks, J.
D. Watts, E. A. Salter and R. J. Bartlett, “Analytical MBPT(4)
gradients,” Chem. Phys. Lett. 153, 490-495 (1988).
131. C. P. Sosa, R. J.
Bartlett, K. KuBulat and W. B. Person, “A theoretical study
of the harmonic vibrational frequencies and infrared intensities
of XCH2CH2SCH2CH2X and XCH2CH2SH (X=H, Cl),” J. Phys. Chem.
93, 577-588 (1989).
132. J. F. Stanton, W.
N. Lipscomb, D. H. Magers and R. J. Bartlett, “Highly correlated
single-reference studies of the O3 potential surface. I. Effects
of high order excitations on the equilibrium structure and harmonic
force field of ozone,” J. Chem. Phys. 90, 1077-1082 (1989).
133. E. A. Salter, G.
W. Trucks and R. J. Bartlett, “Analytic energy derivatives
in many-body methods. I. First derivatives,” J. Chem. Phys.
90, 1752-1766 (1989).
134. E. A. Salter and
R. J. Bartlett, “Analytic energy derivatives in many-body
methods. II. Second derivatives,” J. Chem. Phys. 90, 1767-1773
(1989).
135. M. Rittby, S. Pal
and R. J. Bartlett, “Multireference coupled-cluster method:
Ionization potentials and excitation energies for ketene and diazomethane,”
J. Chem. Phys. 90, 3214-3320 (1989).
136. J. F. Stanton, W.
N. Lipscomb, D. H. Magers and R. J. Bartlett, “Correlated
studies of infrared intensities,” J. Chem. Phys. 90, 3241-3249
(1989).
137. R. J. Bartlett,
“Coupled-cluster approach to molecular structure and spectra:
A step toward predictive quantum chemistry,” J. Phys. Chem.
93, 1697-1708 (1989).
138. J. F. Stanton, W.
N. Lipscomb, R. J. Bartlett and M. L. McKee, “Electron correlation
effects on the ground-state structure and stability of triborane
(9),” Inorganic Chem. 28, 109-111 (1989).
139. R. J. Bartlett,
S. A. Kucharski and J. Noga, “Alternative coupled-cluster
ansätze II. The unitary coupled-cluster method,” Chem.
Phys. Lett. 155, 133-140 (1989).
140. J. Noga, S. A. Kucharski
and R. J. Bartlett, “A coupled-cluster method that includes
connected quadruple excitations,” J. Chem. Phys. 90, 3399-3400
(1989).
141. J. D. Watts, G.
W. Trucks and R. J. Bartlett, “The unitary coupled-cluster
approach and molecular properties. Applications of the UCC(4) method,”
Chem. Phys. Lett. 157, 359-366 (1989).
142. C. P. Sosa, G. W.
Trucks, G.D. Purvis III and R. J. Bartlett, “An application
of the SCF, MBPT and CC correlated densities: A graphical display
along the potential energy surface of CH4 ®CH3+ H,” J.
Mol. Graphics 7, 28-32 (1989).
143. J. D. Watts, M.
Rittby and R. J. Bartlett, “Calculation of molecular ionization
potentials using single- and multireference coupled-cluster methods.
Application to methyleneamine, CH2NH and methylenephosphine, CH2PH.
J. Am.Chem. Soc. 111, 4155-4160 (1989).
144. A. Les, L. Adamowicz
and R. J. Bartlett, “Relative stability of cytosine tautomers
with the coupled cluster method and first-order correlation orbitals,”
J. Phys. Chem. 93, 4001-4005 (1989).
145. S. A. Kucharski,
J. Noga and R. J. Bartlett, “Fifth-order many-body perturbation
theory for molecular correlation energies,” J. Chem. Phys.
90, 7282-7290 (1989).
146. M. S. Gordon, K.
K. Baldridge, D. E. Bernholdt and R. J. Bartlett, “The transition
state and barrier heights for the reaction O(3P) + HCl ->OH +
Cl,” Chem. Phys. Lett. 158, 189-192 (1989).
147. J. F. Stanton, W.
N. Lipscomb and R. J. Bartlett, “Early stages of diborane
pyrolysis: A computational study,” J. Am. Chem. Soc. 111,
5165-5173 (1989).
148. S. A. Kucharski
and R. J. Bartlett, “Coupled-cluster methods that include
connected quadruple excitations, T4: CCSDTQ-1 and Q(CCSDT),”
Chem. Phys. Lett. 158, 550-555 (1989).
149. T. Pluta, R. J.
Bartlett and L. Adamowicz, “Metastable He2- and its autodetachment
spectra: An accurate coupled-cluster study,” Phys. Rev. A
40, 2253-2259 (1989).
150. C. P. Sosa, J. Geertsen,
G. W. Trucks, R. J. Bartlett and J. A. Franz, “Selection of
the reduced virtual space for correlated calculations. An application
to the energy and dipole moment of H2O,” Chem. Phys. Lett.
159, 148-154 (1989).
151. J. F. Stanton, W.
N. Lipscomb and R. J. Bartlett, “A theoretical investigation
of the structure and properties of BH5,” J. Am. Chem. Soc.
111, 5173-5180 (1989).
152. H. Magers, W. N.
Lipscomb, R. J. Bartlett and J. F. Stanton, “The equilbrium
structure and harmonic vibrational frequencies of ozone: Coupled
cluster results including triple excitations,” J. Cem. Phys.
91, 1945-1947 (1989).
153. L. Meissner and
R. J. Bartlett, “The general model space effective Hamiltonian
in order-for-order expansion,” J. Chem. Phys. 91, 4800-4808
(1989).
154. L. Meissner, S.
A. Kucharski and R. J. Bartlett, “A multireference coupled-cluster
method for special classes of incomplete model spaces,” J.
Chem. Phys. 91, 6187-6194 (1989).
155. S. Pal, M. Rittby
and R. J. Bartlett, “Multi-reference coupled-cluster methods
for ionization potentials with partial inclusion of triple excitations,”
Chem. Phys. Lett. 160, 212-218 (1989).
156. J. S. Kwiatkowski,
K. Kubulat, W. B. Person, R. J. Bartlett and J. Leszczynski, “The
quantitative prediction and interpretation of the vibrational spectra
of organophosphorus compounds Part II. Methylphosphonic difluoride
CH3(PO)F2, methylphosphonothioic difluoride CH3(PS)F2 and methylphosphonofluoridic
acid CH3(PO)FOH,” J. Mol. Structure 198, 187-203 (1989).
157. J. F. Stanton, R.
J. Bartlett, D. H. Magers and W. N. Lipscomb, “Highly correlated
single reference studies of the O3 potential surface. Dissociation
and atomization energies,” Chem. Phys. Lett. 163, 333-338
(1989).
158. J. Geertsen, M.
Rittby and R. J. Bartlett, “The equation-of-motion coupled-cluster
method: Excitation energies of Be and CO,” Chem. Phys. Lett.
164, 57-62 (1989).
159. J. D. Watts, G.
W. Trucks and R. J. Bartlett, “Coupled-cluster, unitary coupled-cluster
and MBPT(4) open-shell analytical gradient methods,” Chem.
Phys. Lett. 164, 502-508 (1989).
160. G. Fitzgerald and
R. J. Bartlett, “Optimum structures and vibrational frequencies
of (SiC) 2 clusters,” Int. J. Quantum Chem. 38, 121-128 (1990).
161. W. Kroto, G. Y.
Matti, R. J. Suffolk, J. D. Watts, M. Rittby and R. J. Bartlett,
“Photoelectron spectroscopic and theoretical study of ketene
imine, CH2=C=NH and ketene N-methylimine, CH2=C=NCH3,” J.
Am. Chem. Soc. 112, 3779-3784 (1990).
162. L. Meissner and
R. J. Bartlett, “A general model-space coupled-cluster method
using a Hilbert-space approach,” J. Chem. Phys. 92, 561-567
(1990).
163. L. Meissner, S.
A. Kucharski and R. J. Bartlett, “Excitation energies with
multireference many-body perturbation theory,” J. Chem. Phys.
93, 1847-1856 (1990).
164. S. Zarrabian, W.
D. Laidig and R. J. Bartlett, “Convergence properties of multireference
many-body perturbation theory,” Phys. Rev. A. 41, 4711-4720
(1990).
165. R. J. Bartlett,
J. D. Watts, S. A. Kucharski and J. Noga, “Non-iterative fifth-order
triple and quadruple excitation energy corrections in correlated
methods,” Chem. Phys. Lett. 165, 513-522 (1990).
166. J. D. Watts and
R. J. Bartlett, “The coupled-cluster single, double and triple
excitation model for open-shell single reference functions,”
J. Chem. Phys. 93, 6104-6105 (1990).
167. H. Sekino and R.
J. Bartlett, “Relativistic coupled cluster calculations on
neutral and highly ionized atoms,” Int. J. Quantum Chem. S24,
241-244 (1990).
168. J. D. Watts, I.
Cernusak, J. Noga, R. J. Bartlett, C.W. Bauschlicher, Jr., T. J.
Lee, A. P. Rendell, and P. R. Taylor, “Triple and quadruple
excitation contributions to the binding in Be clusters: Calibration
calculations on Be3,” J. Chem. Phys. 93, 8875-8880 (1990).
169. J. F. Stanton, J.
D. Watts and R. J. Bartlett, “Harmonic vibrational frequencies
and infrared intensities from analytic fourth-order many-body perturbation
theory gradients,” J. Chem. Phys. 94, 404-413(1991).
170. H. Sekino and R.
J. Bartlett, “Hyperpolarizabilities of molecules with frequency
dependence and electron correlation,” J. Chem. Phys. 94, 3665-3669
(1991).
171. J. F. Stanton, J.
Gauss and R. J. Bartlett, “Potential nonrigidity of the NO3
radical.” J. Chem. Phys. 94, 4084-4087 (1991).
172. J. D. Watts, J.
F. Stanton, J. Gauss and R. J. Bartlett, “A coupled-cluster
study of the ground state of C3+,” J. Chem. Phys. 94, 4320-4327
(1991).
173. J. F. Stanton, J.
Gauss, J. D. Watts and R. J. Bartlett, “A direct product decomposition
approach for symmetry exploitation in many-body methods. I. Energy
calculations,” J. Chem. Phys. 94, 4334-4345 (1991).
174. Y. M. Hamrick, R.
J. Van Zee, J. T. Godbout, W. Weltner Jr., W. J. Lauderdale, J.
F. Stanton and R. J. Bartlett, “The BCO Molecule,” J.
Phys. Chem. 95, 2840-2844 (1991).
175. J. D. Watts, I.
Cernusak and R. J. Bartlett, “A coupled-cluster study of the
photoelectron spectra of C4-,” Chem. Phys. Lett. 178, 259-265
(1991).
176. J. D. Watts, J.
F. Stanton and R. J. Bartlett, “A benchmark coupled-cluster
single, double and triple excitation (CCSDT) study of the structure
and harmonic vibrational frequencies of the ozone molecule,”
Chem. Phys. Lett. 178, 471-474 (1991).
177. L. Meissner and
R. J. Bartlett, “Transformation of the Hamiltonian in excitation
energy calculations: Comparison between Fock-space multireference
coupled-cluster and equation-of-motion coupled-cluster methods,”
J. Chem. Phys. 94, 6670-6676 (1991).
178. J. F. Stanton, C.
M. L. Rittby, R. J. Bartlett and D.W. Toohey, “Low-lying isomers
of the chlorine oxide dimer: A theoretical study,” J. Phys.
Chem. 95, 2107-2110 (1991).
179. S. A. Kucharski
and R. J. Bartlett, “Structure and decomposition path of the
HIF radical,” J. Chem. Phys. 95, 433-440 (1991).
180. R. E. Brown, Q.
Zhang and R. J. Bartlett, “Ab initio studies on the hydrogen-bonded
complexes between hydrogen fluoride and hydroxylamine,” J.
Am. Chem. Soc. 113, 5248-5253 (1991).
181. J. Gauss, W. J.
Lauderdale, J. F. Stanton, J. D. Watts and R. J. Bartlett, “Analytic
energy gradients for open-shell coupled-cluster singles and doubles
(CCSD) calculations using restricted open-shell Hartree-Fock (ROHF)
reference functions,” Chem. Phys. Lett. 182, 207-215 (1991).
182. A. Balkova, S. A.
Kucharski and R. J. Bartlett, “The multi-reference Hilbert
space coupled-cluster study of the Li2 molecule. Application in
a complete model space,” Chem. Phys. Lett. 182, 511-518 (1991).
183. J. Gauss, J. F.
Stanton and R. J. Bartlett, “Coupled-cluster open-shell analytic
gradients: Implementation of the direct product decomposition approach
in energy gradient calculations,” J. Chem. Phys. 95, 2623-2638
(1991).
184. J. Gauss, J. F.
Stanton and R. J. Bartlett, “Analytic evaluation of energy
gradients at the coupled-cluster singles and doubles level using
quasi-restricted Hartree-Fock open-shell reference functions,”
J. Chem. Phys. 95, 2639-2645 (1991).
185. A. Balkova, S. A.
Kucharski, L. Meissner and R. J. Bartlett, “The multireference
coupled-cluster method in Hilbert space: An incomplete model space
application to the LiH molecule,” J. Chem. Phys. 95, 4311-4316
(1991).
186. A. Balkova, S. A.
Kucharski, L. Meissner and R. J. Bartlett, “A Hilbert space
multi-reference coupled-cluster study of the H4 model system,”
Theor. Chim. Acta 80, 335-348 (1991).
187. R. J. Bartlett,
“Coupled-cluster theory in atomic physics and quantum chemistry,”
Theor. Chim. Acta 80, 71-79 (1991).
188. S. A. Kucharski,
A. Balkova and R. J. Bartlett, “Performance of single-reference
coupled-cluster methods for quasidegenerate problems: The H4 model,”
Theor. Chim. Acta 80, 321-334 (1991).
189. S. A. Kucharski
and R. J. Bartlett, “Recursive intermediate factorization
and complete computational linearization of the coupled-cluster
single, double, triple and quadruple excitation equations,”
Theor. Chim. Acta 80, 387-405 (1991).
190. M. L. Rittby and
R. J. Bartlett, “Multireference coupled cluster theory in
Fock space with an application to s-tetrazine,” Theor. Chim.
Acta 80, 469-482 (1991).
191. J. D. Watts and
R. J. Bartlett, “A coupled-cluster study of inversion symmetry
breaking in the F2+ molecular ion,” J. Chem. Phys. 95, 6652-6657
(1991).
192. K. F. Ferris, J.
A. Franz, C. P. Sosa and R. J. Bartlett, “Theoretical investigation
of the relative stabilities of singlet and triplet disulfides,”
Chem. Phys. Lett. 185, 251-255 (1991).
193. W. J. Lauderdale,
J. F. Stanton. J. Gauss, J. D. Watts and R. J. Bartlett, “Many-body
perturbation theory with a restricted open-shell Hartree-Fock reference,”
Chem. Phys. Lett. 187, 21-28 (1991).
194. S. A. Kucharski
and R. J. Bartlett, “Hilbert space multireference coupled-cluster
methods. I. The single and double excitation model,” J. Chem.
Phys. 95, 8227-8238 (1991).
195. K. F. Ferris, J.
A. Franz, C. P. Sosa and R. J. Bartlett, “Alkyl radical displacement
reactions at sulfur: On the question of intermediacy in alkylsulfuranyl
radicals,” J. Org. Chem. 57, 777 (1992).
196. W. J. Lauderdale,
J. F. Stanton and R. J. Bartlett, “Stability and energetics
of metastable molecules: tetraazatetrahedrane (N4), hexaazabenzene
(N6), and octaazacubane (N8),” J. Phys. Chem. 96, 1173-1178
(1992).
197. J. D. Watts and
R. J. Bartlett, “The nature of monocyclic C10. A theoretical
investigation using coupled-cluster methods,” Chem. Phys.
Lett. 190, 19-24 (1992).
198. H. Sekino and R.
J. Bartlett, “New algorithm for high-order time-dependent
Hartree-Fock theory for nonlinear optical properties,” Int.
J. Quantum Chem. 43, 119-134 (1992).
199. J. D. Watts and
R. J. Bartlett, “Coupled-cluster calculations on the C2 molecule
and the C2+ and C2- molecular ions,” J. Chem. Phys. 96, 6073-6084
(1992).
200. A. Balkova and R.
J. Bartlett, “Coupled-cluster method for open-shell singlet
states,” Chem. Phys. Lett. 193, 364-372 (1992).
201. M. Barysz, M. Rittby
and R. J. Bartlett, “Fock space multi-reference coupled-cluster
study of excitation energies and dipole oscillator strengths of
ozone,” Chem. Phys. Lett. 193, 373-379 (1992).
202. P. G. Szalay, J.
F. Stanton and R. J. Bartlett, “A systematic coupled-cluster
investigation of structure and vibrational frequencies of the lowest
electronic states of ketenyl radical,” Chem. Phys. Lett. 193,
573-579 (1992).
203. J. F. Stanton, J.
Gauss, R. J. Bartlett, T. Helgaker, P.Jørgensen and H. J.
A. Jensen, “Interconversion of diborane (4) isomers,”
J. Chem. Phys. 97, 1211-1216 (1992).
204. J. F. Stanton, J.
Gauss and R. J. Bartlett, “Analytic evaluation of second derivatives
using second-order many-body perturbation theory and unrestricted
Hartree-Fock reference functions,” Chem. Phys. Lett. 195,
194-199 (1992).
205. J. D. Watts and
R. J. Bartlett, “A theoretical study of linear carbon cluster
monoanions, Cn- and dianions, Cn2- (n = 2–10),” J. Chem.
Phys. 97, 3445-3457 (1992).
206. S. A. Kucharski
and R. J. Bartlett, “The coupled-cluster single, double, triple
and quadruple excitation method,” J. Chem. Phys. 97, 4282-4288
(1992).
207. S. A. Kucharski, A. Balkova, P. G. Szalay and R. J. Bartlett,
“Hilbert space multireference coupled-cluster
methods. II. A model study on H8,” J. Chem. Phys. 97, 4289-4300
(1992).
208. J. F. Stanton, J.
Gauss and R. J. Bartlett, “On the choice of orbitals for symmetry
breaking problems with application to NO3,” J. Chem. Phys.
97, 5554-5559 (1992).
209. I. Cernusak, S.
Beck and R. J. Bartlett, “Potential energy surface of borazirene
(HCNBH),” J. Phys. Chem. (Communication) 96, 10284-10289 (1992).
210. K. F. Ferris and
R. J. Bartlett, “Hydrogen pentazole: Does it exist?”
J. Am. Chem. Soc. (Communication) 114, 8302-8303 (1992).
211. P. G. Szalay and
R. J. Bartlett, “Alternative ansätze in coupled-cluster
theory IV. Comparison for the two electron problem and the role
of exclusion principle violating (EPV) terms,” Int. J. Quantum
Chem. S26, 85-106 (1992).
212. J. F. Stanton, R.
J. Bartlett and C. M. L. Rittby, “Fock space multireference
coupled-cluster theory for general single determinant reference
functions,” J. Chem. Phys. 97, 5560-5567 (1992).
213. M. Urban, R. J.
Bartlett and S. A. Alexander, “Basis set quantum chemistry
and quantum Monte Carlo: Selected atomic and molecular results,”
Int. J. Quantum Chem. S26, 271-290 (1992).
214. S. A. Kucharski
and R. J. Bartlett, “Coupled-cluster method for an incomplete
model space,” Int. J. Quantum Chem. S26, 107-115 (1992).
215. W. J. Lauderdale,
J. F. Stanton, J. Gauss, J. D. Watts and R. J. Bartlett, “Restricted
open-shell Hartree-Fock-based many-body perturbation theory: Theory
and application of energy and gradient calculations,” J. Chem.
Phys. 97, 6606-6620 (1992).
216. J. Gauss, J. F.
Stanton and R. J. Bartlett, “Analytic restricted open-shell
Hartree-Fock-many-body perturbation theory (2) second derivatives,”
J. Chem. Phys. 97, 7825-7828 (1992).
217. J. F. Stanton, J.
Gauss, J. D. Watts, W. J. Lauderdale and R. J. Bartlett, “The
Aces II program system,” Int. J. Quantum Chem. S26, 879-894
(1992).
218. J. D. Watts, J.
Gauss and R. J. Bartlett, “Open-shell analytical energy gradients,
for triple excitation many-body, coupled-cluster methods: MBPT(4),
CCSD+T(CCSD), CCSD(T), and QCISD(T),” Chem. Phys. Lett. 200,
1-7 (1992).
219. I. Cernusak, M.
Urban, P. Ertl and R. J. Bartlett, “C2H4B2N2: A prediction
of ring and chain compounds,” J. Am. Chem. Soc. (Communication)
114, 10955-10956 (1992).
220. J. D. Watts, J.
Gauss, J. F. Stanton and R. J. Bartlett, “Linear and cyclic
isomers of C4. A theoretical study with coupled-cluster methods
and large basis sets,” J. Chem. Phys. 97, 8372-8381 (1992).
221. P. Neogrady, I.
Cernusak, M. Urban and R. J. Bartlett, “The isomerization
of cyanoborate HNCBH3®HCNBH3,” Theochem 90, 261 (1992).
222. H. Sekino and R.
J. Bartlett, “Molecular hyperpolarizabilities,” J. Chem.
Phys. 98, 3022-3037 (1993).
223. J.F. Stanton and
R. J. Bartlett, “The equation of motion coupled-cluster method.
A systematic biorthogonal approach to molecular excitation energies,
transition probabilities, and excited state properties,” J.
Chem. Phys. 98, 7029-7039 (1993).
224. S. A. Kucharski
and R. J. Bartlett, “Coupled-cluster methods correct through
sixth order,” Chem. Phys. Lett. 206, 574-583 (1993).
225. D. Comeau and R.
J. Bartlett, “The equation-of-motion coupled-cluster method:
applications to open- and closed-shell reference states,”
Chem. Phys. Lett. 207, 414-423 (1993).
226. T. R. Burkholder,
L. Andrews and R. J. Bartlett, “Reaction of boron atoms with
carbon dioxide. Matrix and ab initio calculated infrared spectra
of OBCO,” J. Phys. Chem. 97, 3500-3503 (1993).
227. J. D. Watts, J.
Gauss and R. J. Bartlett, “Coupled-cluster methods with noniterative
triple excitations for restricted open-shell Hartree-Fock and other
general single determinant reference functions. Energies and analytical
gradients,” J. Chem. Phys. 98, 8718-8733 (1993).
228. J. F. Stanton and
R. J. Bartlett, “Does chlorine peroxide exhibit a strong ultraviolet
absorption near 250 nm?” J. Chem. Phys. 98, 9335-9339 (1993).
229. D. Cremer, J. Gauss,
E. Kraka, J. F. Stanton, R. J. Bartlett, “A CCSD(T) investigation
of carbonyl oxide and dioxirane. equilibrium geometries, dipole
moments, infrared spectra, heats of formation and isomerization
energies,” Chem. Phys. Lett. 209, 547-556 (1993).
230. S. R. Gwaltney and
R. J. Bartlett, “Comment on: The relation between intensity
and dipole moment for bending modes in linear molecules,”
J. Chem. Phys. 99, 3151-3152 (1993).
231. L. Meissner, A.
Balkova and R. J. Bartlett, “Multiple solutions of the single-reference
coupled-cluster method,” Chem. Phys. Lett. 212,” 177-184
(1993).
232. J. F. Stanton and
R. J. Bartlett, “A coupled-cluster based effective Hamiltonian
method for dynamic electric polarizabilities,” J. Chem. Phys.
99, 5178-5183 (1993).
233. A. Balková
and R. J. Bartlett, “The two-determinant coupled-cluster method
for electric properties of excited electronic states: The lowest
1B1 and 3B1 states of the water molecule,” J. Chem. Phys.
99, 7907-7915 (1993).
234. G. Szalay and R.
J. Bartlett, “Multi-reference averaged quadratic coupled-cluster
method: A size-extensive modification of multi-reference CI,”
Chem. Phys. Lett. 214, 481-488 (1993).
235. S. A. Perera and
R. J. Bartlett, “Relativistic effects at the correlated level:
An application to interhalogens,” Chem. Phys. Lett. 216, 606-612
(1993).
236. L. Meissner and
R. J. Bartlett, “Electron propagator theory with the ground
state correlated by the coupled-cluster method,” Int. J. Quantum
Chem. S27, 67-80 (1993).
237. J. D. Watts and
R. J. Bartlett, “Triple excitations in coupled-cluster theory:
Energies and analytical derivatives,” Int. J. Quantum Chem.
S27, 51-66 (1993). (AFOSR)
238. S. A. Perera, J.
D. Watts and R. J. Bartlett, “A theoretical study of hyperfine
coupling constants,” J. Chem. Phys. 100, 1425-1434 (1994).
239. S. A. Perera, D.
E. Bernholdt, and R. J. Bartlett, “Localized Hartree product
orbitals in correlated studies of molecules,” Int. J. Quantum
Chem. 49, 559-573 (1994).
240. N. Oliphant and
R. J. Bartlett, “A systematic comparison of molecular properties
using Hartree-Fock, a hybrid Hartree-Fock density-functional-theory,
and coupled-cluster methods,” J. Chem. Phys. 100, 6550-6561
(1994).
241. J. D. Watts and
R. J. Bartlett, “Accurate electron affinities of small carbon
clusters,” J. Chem. Phys. 101, 409-415 (1994).
242. S. A. Perera, H.
Sekino and R. J. Bartlett, “Coupled-cluster calculations of
indirect nuclear coupling constants: The importance of non-Fermi
contact contributions,” J. Chem. Phys. 101, 2186-2191 (1994).
243. H. Sekino and R.
J. Bartlett, “Nuclear coupling constants obtained by the equation-of-motion
coupled cluster theory,” Chem. Phys. Lett. 225, 486-493 (1994).
244. J. D. Watts and
R. J. Bartlett, “The inclusion of connected triple excitations
in the equation-of-motion coupled-cluster method,” J. Chem.
Phys. 101, 3073-3078 (1994).
245. N. Oliphant and
R. J. Bartlett, “Theoretical determination of charge-transfer
and ligand field transition energies for FeCl4- using the EOM-CCSD
method,” J. Am. Chem. Soc. (Communication) 116, 4091-4092
(1994).
246. M. Urban, J. D.
Watts and R. J. Bartlett, “On the accuracy of molecular properties
by coupled-cluster methods for some difficult examples: oxygen atom,
iron atom, and cyano radical,” Int. J. Quantum Chem. 52, 211-225
(1994).
247. J. D. Watts and
R. J. Bartlett, “Coupled-cluster singles, doubles and triples
calculations with Hartree-Fock and Brueckner orbital reference determinants.
A comparative study,” Int. J. Quantum Chem. 28, 195-203 (1994).
248. T. Pluta, J. Noga
and R. J. Bartlett, “Determination of higher electric polarizability
tensors from unrelaxed coupled cluster density matrix calculations
of electric multipole moments,” Int. J. Quantum Chem. 28,
379-393 (1994).
249. G. Szalay and R.
J. Bartlett, “Analytic energy gradients for the two-determinant
coupled cluster method with application to singlet excited states
of butadiene and ozone,” J. Chem. Phys. 101, 4936-4944 (1994).
250. H. Sekino, N. Oliphant
and R. J. Bartlett, “Property evaluation using the Hartree-Fock-density-functional-theory
method: An efficient formalism for first- and second-order properties,”
J. Chem. Phys. 101, 7788-7794 (1994).
251. A. Balkova and R.
J. Bartlett, “A multireference coupled-cluster study of the
ground state and lowest excited states of cyclobutadiene,”
J. Chem. Phys. 101, 8972-8987 (1994).
252. I. Cernusak, M.
Urban, J. F. Stanton and R. J. Bartlett, “C2H4 B2N2: ab initio
prediction of structure and properties of ring and chain compounds,”
J. Phys. Chem. 98, 8653-8659 (1994).
253. J. D. Watts and
R. J. Bartlett, “On the existence of BH5,” J. Amer.
Chem. Soc. (Communication) 117, 825-826 (1995).
254. J. D. Watts and
R. J. Bartlett, “Economical triple excitation equation-of-motion
coupled-cluster methods for excitation energies,” Chem. Phys.
Lett. 233, 81-87 (1995).
255. M. Nooijen and R.
J. Bartlett, “Equation of motion coupled cluster method for
electron attachment,” J. Chem. Phys. 102, 3629-3647 (1995).
256. H. Sekino and R.
J. Bartlett, “Frequency-dependent hyperpolarizabilities in
the coupled-cluster method: The Kerr effect for molecules,”
Chem. Phys. Lett. 234, 87-93 (1995).
257. M. Nooijen and R.
J. Bartlett, “Description of core-excitation spectra by the
open-shell electron-attachment equation-of-motion coupled cluster
method,” J. Chem. Phys. 102, 6735-6756 (1995).
258. J. D. Watts, M.
Urban and R. J. Bartlett, “Accurate electrical and spectroscopic
properties of X 1S+ BeO from coupled-cluster methods,” Theor.
Chim. Acta 90, 341-355 (1995).
259. A. Balkova and R.
J. Bartlett, “On the singlet-triplet separation in methylene:
A critical comparison of single- versus two-determinant (generalized
valence bond) coupled cluster theory,” J. Chem. Phys. 102,
7116-7123 (1995).
260. S. A. Kucharski
and R. J. Bartlett, “Sixth-order many-body perturbation theory
for molecular calculations,” Chem. Phys. Lett. 237, 264-272
(1995).
261. L. Meissner and
R. J. Bartlett, “A dressing for the matrix elements of the
singles and doubles equation-of-motion coupled-cluster method that
recovers additive separability of excitation energies,” J.
Chem. Phys. 102, 7490-7498 (1995).
262. P.G. Szalay, M.
Nooijen and R. J. Bartlett, “Alternative ansätze in single
reference coupled-cluster theory. III. A critical analysis of different
methods,” J. Chem. Phys. 103, 281-298 (1995).
263. S.R. Gwaltney and
R. J. Bartlett “An application of the equation-of-motion coupled
cluster method to the excited states of formaldehyde, acetaldehyde,
and acetone,” Chem. Phys. Lett. 241, 26-32 (1995).
264. S. A. Perera, R.
J. Bartlett and P. von R. Schleyer, “Predicted NMR coupling
constants and spectra for ethyl carbocation: A fingerprint for nonclassical
hydrogen-bridged structures,” J. Am. Chem. Soc. (Communication)
117, 8476-8477 (1995).
265. P.G. Szalay and
R. J. Bartlett, “Approximately extensive modifications of
the multireference configuration interaction method: A theoretical
and practical analysis,” J. Chem. Phys. 103, 3600-3612 (1995).
266. J. E. Del Bene,
J. D. Watts and R. J. Bartlett, “The electronic absorption
spectra of Cl-O-Cl and Cl-Cl-O. An ab initio EOM-CCSD(T) investigation,”
Chem. Phys. Lett. 246, 541-545 (1995).
267. S. R. Gwaltney,
M. Nooijen and R. J. Bartlett, “Simplified methods for equation-of-motion
coupled-cluster excited state calculations,” Chem. Phys. Lett.
248, 189-198 (1996).
268. M. Nooijen and R.
J. Bartlett, “General spin adaptation of open-shell coupled
cluster theory,” J. Chem. Phys. 104, 2652-2668, (1996).
269. S. A. Perera, M.
Nooijen and R. J. Bartlett, “Electron correlation effects
on the theoretical calculation of nuclear magnetic resonance spin-spin
coupling constants,” J. Chem. Phys. 104, 3290-3305 (1996).
270. J. D. Watts, J.
A. Franz, and R. J. Bartlett. “Radical hydrogen transfer reactions:
benchmark calculations on the C2H4...H...C2H4 transition state,”
Chem. Phys. Lett. 249, 496-500 (1996).
271. A. Korkin, A. Balkova,
R. J. Bartlett, R. J. Boyd and P. von R. Schleyer, “The 28-electron
tetraatomic molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN and
BNO2. Challenges for computational and experimental chemistry,”
J. Phys. Chem. 100, 5702-5714 (1996).
272. J. Olsen, P. Jørgensen,
H. Koch, A. Balkova and R. J. Bartlett, “Full configuration-interaction
and state of the art correlation calculations on water in a valence
double-zeta basis with polarization functions,” J. Chem. Phys.
104, (20) 8007-8015 (1996).
273. J-Q. Sun and R.
J. Bartlett, “Second-order many-body perturbation-theory calculations
in extended systems,” J. Chem. Phys. 104, 8553-8565 (1996).
274. S. A. Perera and
R. J. Bartlett, “Structure and NMR spectra of the 2-norbornyl
carbocation: prediction of 1J(13C13C) for the bridged, pentacoordinate
carbon atom,” J. Amer. Chem. Soc. (Communication) 118, 33
7849-7850 (1996).
275. J. D. Watts and
R. J. Bartlett, “Iterative and non-iterative triple excitation
corrections in coupled-cluster methods for excited electronic states:
The EOM-CCSDT-3 and EOM-CCSD( ) methods,” Chem. Phys. Lett.
258, 581-588 (1996).
276. J-Q. Sun and R.
J. Bartlett, “Correlated prediction of the photoelectron spectrum
of polyethylene: explanation of XPS and UPS measurements,”
Phys. Rev. Lett. 77, 3669-3672 (1996).
277. J. D. Watts, S.
R. Gwaltney and R. J. Bartlett, “Coupled-cluster calculations
of the excitation energies of ethylene, butadiene, and cyclopentadiene,”
J. Chem. Phys. 105, 16, 6979-6988 (1996).
278. A. Korkin and R.
J. Bartlett, “Theoretical prediction of 2,4,6–trinitro
1,3,5-triazine (TNTA). A new, powerful, high-energy density material?”
J. Am. Chem. Soc. (Communication) 118, 12244-12245 (1996).
279. G. L. Gutsev and
R. J. Bartlett, “A theoretical study of the valence- and dipole-bound
states of the nitromethane,” J. Chem. Phys. 105, 8785-8792
(1996).
280. A. Korkin, J. Leszczynski,
and R. J. Bartlett, “Theoretical ab initio study of CN2O2
structures: prediction of nitryl cyanide as a high-energy molecule,”
J. Phys. Chem. 100, 51, 19840-19846 (1996).
281. J. Mei, H. J. Monkhorst,
and R. J. Bartlett, “On the intrinsic conductivity of polysulphur-nitride,”
Zeitschrift für. Physik. 101, 73 (1996).
282. P. Bracken and R.
J. Bartlett, “Calculation of Gaussian integrals using symbolic
manipulation,” Int. J. of Quantum Chem. 62, 6, 557-570 (1997).
283. R. J. Bartlett,
J. E. Del Bene, S. A. Perera, and R. P. Mattie, “Ammonia:
the prototypical lone pair molecule,” J. Mol. Structure (Theochem)
400, 157-168 (1997). (In Benchmark Ab Initio Calculations of Small
Molecules, a special issue of Theochem, C. E. Dykstra and A. J.
Thakkar, eds.)
284. G. L. Gutsev and
R. J. Bartlett, “Electron affinity of NH: a coupled-cluster
and Hartree-Fock-density-functional-theory study,” Chem. Phys.
Lett. 265, 12-18 (1997).
285. A. Korkin, A. Lowrey,
J. Leszczynski, D. B. Lempert, and R. J. Bartlett, “Theoretical
ab initio study of CN2O3 structures: prediction of new high-energy
molecules,” J. Phys. Chem. A 101, 2709-2714 (1997).
286. M. Nooijen, S. A.
Perera and R. J. Bartlett, “Partitioned equation-of-motion
coupled cluster approach to indirect nuclear spin-spin coupling
constants,” Chem. Phys. Lett. 266, 456-464 (1997).
287. R. Steckler, G.
M. Thurman, J. D. Watts and R. J. Bartlett, “Ab initio direct
dynamics study of OH + HCl ® Cl + H2O,” J. Chem. Phys.
106, 3926-3933 (1997).
288. S. A. Perera, L.
M. Salemi and R. J. Bartlett, “Hyperfine coupling constants
of organic radicals,” J. Chem. Phys. 106, 4061-4066, (1997).
289. K. K. Baeck and
R. J. Bartlett, “Ab initio study of chemical species in BCl3
plasma: structure, spectra and decomposition Paths,” J. Chem.
Phys. 106, 4604-4617 (1997).
290. J-Q. Sun and R.
J. Bartlett, “Convergence of many-body perturbation methods
with lattice summations in extended systems,” J. Chem. Phys.
106, 5554-5563 (1997).
291. J. E. Del Bene,
J. D. Watts and R. J. Bartlett, “Coupled-cluster calculations
of the excitation energies of benzene and azabenzenes,” J.
Chem. Phys. 106, 6051-6060 (1997).
292. M. Nooijen and R.
J. Bartlett, “A new method for excited states: Similarity
transformed equation-of-motion coupled-cluster theory,” J.
Chem. Phys. 106, 6441-6448 (1997).
293. M. Nooijen and R.
J. Bartlett, “Similarity transformed equation-of-motion coupled-cluster
study of ionized, electron attached, and excited states of free
base porphin,” J. Chem. Phys. 106, 6449-6455 (1997).
294. M. Nooijen and R.
J. Bartlett, “Analysis of long-range effects in many-body
correlation approaches for one-dimensional periodic systems,”
Int. J. Quantum Chem. 63, 601-614 (1997).
295. K. K. Baeck, J.
D. Watts, and R. J. Bartlett, “Analytic energy gradients with
frozen molecular orbitals in coupled-cluster and many-body perturbation
theory methods: systematic study of the magnitude and trends of
the effects of frozen molecular orbitals,” J. Chem. Phys.
107, 3853-3863 (1997).
296. G. L. Gutsev, R.
J. Bartlett, A. I. Boldyrev, and J. Simons, “Adiabatic electron
affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2,”
J. Chem. Phys. 107, 3867-3875 (1997).
297. G. L. Gutsev, M.
Nooijen, and R. J. Bartlett, “Valence and excited dipole-bound
states of polar diatomic anions: LiH-, LiF-, LiCl-, NaH-, NaF-,
NaCl-, BeO-, and MgO-,” Chem. Phys. Lett. 276, 13-19 (1997).
298. J-Q. Sun and R.
J. Bartlett, “Many-body perturbation theory for quasiparticle
energies,” J. Chem. Phys. 107, 5058-5071 (1997).
299. P. B. Rozyczko,
S. A. Perera, M. Nooijen, and R. J. Bartlett, “Correlated
calculations of molecular dynamic polarizabilities,” J. Chem.
Phys. 107, 6736-6747 (1997).
300. M. Nooijen and R.
J. Bartlett, “Similarity transformed equation-of-motion coupled-cluster
theory: Details, examples, and comparisons,” J. Chem. Phys.
107, 6812-6830 (1997).
301. P. Rozyczko and
R. J. Bartlett, “Frequency dependent equation-of-motion coupled-cluster
hyperpolarizabilities: Resolution of the discrepancy between theory
and experiment for HF?” J. Chem. Phys. 107, 10823-10826 (1997).
302. J.-Q. Sun and R.
J. Bartlett, “Correlated vibrational frequencies of polymers.
MBPT(2) for all-trans polymethinemine,” J. Chem. Phys. 108,
301-307 (1998).
303. J.-Q. Sun and R.
J. Bartlett, “Convergence behavior of many-body perturbation
theory with lattice summations in polymers,” Phys. Rev. Let.
80, 349-352 (1998).
304. J. D. Watts and
R. J. Bartlett, “Coupled-cluster calculations of structure
and vibrational frequencies of ozone: Are triple excitations enough?”J.
Chem. Phys. 108, 2511-2514 (1998).
305.
G. L. Gutsev, M. Nooijen and R. J. Bartlett, “Valence and
excited states of LiH-,” Phys. Rev. A 57, 1646-1651 (1998).
306. A. Korkin, M. Nooijen,
R. J. Bartlett and K. O. Christe, “Theoretical study of the
bicyclic nitrogen tetroxide cation, NO4+,” J. Phys. Chem.
A 102, 1837-1842 (1998).
307. S.A. Kucharski and
R. J. Bartlett, “Noniterative energy corrections through fifth-order
to the coupled cluster singles and doubles method,” J. Chem.
Phys. 108, 5243-5254 (1998).
308. S. A. Kucharski
and R. J. Bartlett, “Sixth-order energy corrections with converged
coupled cluster singles and doubles amplitudes,” J. Chem.
Phys. 108, 5255-5264 (1998).
309. G. L. Gutsev, R.
J. Bartlett and R. N. Compton, “ Electron affinities of CO2,
OCS, and CS2,” J. Chem. Phys. 108, 6756-6762 (1998).
310. S. R. Gwaltney and
R. J. Bartlett, “Coupled-cluster calculations of the electronic
excitation spectrum of free base porphin in a polarized basis,”
J. Chem. Phys. 108, 6790-6798 (1998).
311. P. Rozyczko and
R. J. Bartlett, “The hyperpolarizability of trans-butadiene
rerevisited,” J. Chem. Phys. 108, 7988-7993 (1998).
312. S. A. Kucharski
and R. J. Bartlett, “An efficient way to include connected
quadruple contributions into the coupled cluster method,”
J. Chem. Phys. 108, 9221-9226 (1998).
313. J. E. Del Bene,
S. R. Gwaltney, and R. J. Bartlett, “Base properties of H2CO
in the excited 1n®p* state,” J. Phys. Chem. A 102, 5124-5127
(1998).
314. G. L. Gutsev and
R. J. Bartlett, “Adiabatic electron affinities of PF5 and
SF6: a coupled-cluster study,” Mol. Phys. 94, 121-125 (1998).
315. K. K. Baeck and
R. J. Bartlett, “Ab initio study for the low lying electronic
states of Al3 and Al3+ :the photoelectron spectroscopy of Al3-,”
J. Chem. Phys. 109, 1334-1341 (1998).
316. G. Gutsev, P. Jena
and R. J. Bartlett, “Electric quadrupole moments and electron
affinities of atoms from H to Cl: a coupled-cluster study,”
Chem. Phys. Lett. 291, 547-552 (1998).
317. G. Gutsev, P. Jena
and R. J. Bartlett, "Structure and stability of BF3*F and AlF3*F
superhalogens," Chem. Phys. Lett. 292, 289-294 (1998).
318. J-Q. Sun and R.
J. Bartlett, “Analytical evaluation of energy derivatives
in extended systems,” J. Chem. Phys., J. Chem. Phys. 109,
4209-4223 (1998).
319. G. L. Gutsev and
R. J. Bartlett, “Electron affinity of CH3 and BH3 and the
structure of their anions,” Polish J. Chem. 72, 1604-1614
(1998). (Special issue of Polish Journal of Chemistry dedicated
to W. Kolos, eds. B. S. Jeziorski)
320. M. Nooijen and R.
J. Bartlett, “Elimination of Coulombic infinities through
transformation of the Hamiltonian,” J. Chem. Phys. 109, 8232-8240
(1998).
321. G. L. Gutsev, P.
Jena, and R. J. Bartlett, “Two thermodynamically stable states
in SiO and PN?,” Phys. Rev. A 58, 4972-4974 (1998).
322. J. E. Del Bene,
J. D. Watts and R. J. Bartlett, “On the structure and properties
of NH52+: A dication with two 2-electron 3-center bonds,”
Int. J. Quantum Chem.70, 1003 (1998).
323. S. R. Gwaltney and
R. J. Bartlett, “Gradients for the partitioned equation-of-motion
coupled-cluster method,” J. Chem. Phys. 110, 62-71 (1999).
324. G. L. Gutsev, P.
Jena, and R. J. Bartlett, “Thermodynamical stability of CH3ONO
and CH3ONO-: A coupled-cluster and Hartree-Fock-density functional
theory study,” J. Chem. Phys. 110, 403-411 (1999).
325. G.L. Gutsev, P.
Jena and R. J. Bartlett, “Structure and stability of the AlX
and AlX- species,” J. Chem. Phys. 110, 2928-2935 (1999).
326. G. L. Gutsev, P.
B. Rozyczko, R. J. Bartlett, and C. A. Weatherford, “Does
N2- exist? A coupled cluster study,” J. Chem. Phys. 110, 5137-5139
(1999).
327. S. Kucharski, J.
D. Watts and R. J. Bartlett, “Geometry and harmonic frequency
of N2 with coupled cluster methods that include connected quadruple
excitations,” Chem. Phys. Lett. 302, 295-301 (1999).
328. D. S. Peterka, M.
Ahmed, A. G. Suits, K. J. Wilson, A. Korkin, M. Nooijen, and R.
J. Bartlett “Unraveling the mysteries of metastable O4* ,”
J. Chem. Phys. 110, 6095-6098 (1999).
329. P. Piecuch, S. A.
Kucharski and R. J. Bartlett, “Coupled-cluster methods with
internal and semi-internal triply and quadruply excited clusters:
CCSDt and CCSDtq approaches,” J. Chem. Phys. 110, 6103- 6122
(1999).
330. S. Kucharski and
R. J. Bartlett, “Connected quadruples for the frequencies
of O3,” Comm., J. Chem. Phys. 110, 8233-8235 (1999).
331. S. R. Gwaltney,
R. J. Bartlett, and M. Nooijen, “Gradients for the similarity
transformed equation-of-motion coupled-cluster method,” J.
Chem. Phys. 111, 58-64 (1999).
332. G. L. Gutsev, P.
Jena and R. J. Bartlett, “A search for quadrupole-bound anions.
I.,” J. Chem. Phys. 111, 504-511 (1999).
333. S. I. Ivanov and
R. J. Bartlett, “Connections between the correlation potential
and the static correlation kernel for two-electron densities in
high-density limit,” Chem. Phys. Lett. 308, 449-455 (1999).
334. J. D. Watts and
R. J. Bartlett, “Equation-of-motion coupled-cluster calculations
of excitation energies. The challenge of ozone,” Spectrochimica
Acta, Part A 55, 495-507 (1999).
335. J. E. Del Bene,
S. A. Perera, and R. J. Bartlett, “Hydrogen bond types, binding
energies, and 1H NMR chemical shifts,” J. Phys.Chem. A 103,
8121-8124 (1999).
336. S. Sekusak, M. G.
Cory, R. J. Bartlett, and A. Sabljic, “Dual-level direct dynamics
of the hydroxyl radical reaction with ethane and haloethanes: Toward
a general reaction parameter method,” J. Phys. Chem. A 103,
11394-11405 (1999).
337. S. A. Perera, R.
J. Bartlett, “Coupled-cluster calculations of Raman intensities
and their application to N4 and N5-, Chem. Phys. Lett. 314, 381-387
(1999).
338. S. Ivanov, S. Hirata,
and R. J. Bartlett, “Exact exchange treatment for molecules
in finite-basis-set Kohn-Sham theory,” Phy. Rev. Lett. 83,
5455-5458 (1999).
339. S. Hirata, M. Head-Gordon,
and R. J. Bartlett, “Configuration interaction singles, time-dependent
Hartree-Fock, and time-dependent density functional theory for the
electronic excited states of extended systems, J. Chem. Phys. 111,
10774-10786 (1999).
340. R. J. Bartlett,
“On the correlation problem in atomic and molecular systems.
Calculation of wavefunction components in Ursell-type expansion
using quantum-field theoretical methods” by J. Cizek [J. Chem.
Phys. 45, 4256 (1966)], Theor. Chem. Acc. 103, 273-275 (2000).
341. J. E. DelBene, S.
A. Perera, and R. J. Bartlett, “Predicted NMR coupling constants
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