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This material is based upon work
supported jointly by the U.S. Department of Energy under Grant DE-FG02-04ER15621
and the National Science Foundation under Grant
No. 0450462. Any opinions, findings, and conclusions or recommendations
expressed in this material are those of the author(s) and do not
necessarily reflect the views of the sponsoring agencies.
When
using the following data, please cite appropriate original papers, e.g.:
S. Hirata, The Journal of Physical Chemistry
A, 107, 9887–9897 (2003).
S.
Hirata, The Journal of Chemical Physics 121, 51–59 (2004).
S. Hirata, P.-D. Fan, A. A. Auer, M. Nooijen,
and P. Piecuch, The Journal of
Chemical Physics 121,
12197–12207 (2004).
S.
Hirata, The Journal of Chemical
Physics 122, 094105 (2005).
P.-D.
Fan and S. Hirata, The Journal of Chemical Physics 124, 104108 (2006).
S.
Hirata, Theoretical Chemistry
Accounts (an invited review) 116, 2–17
(2006).
M.
Kamiya and S. Hirata, The Journal of Chemical Physics 125, 074111 (2006).
Electron-correlation theory algebraic
equation database
CCSD (E, T1, T2)
CCSDT (E, T1, T2, T3)
CCSDTQ (E, T1, T2, T3, T4);
CCSD-Λ (Λ1, Λ2)
CCSDT-Λ (Λ1, Λ2, Λ3)
CCSDTQ-Λ (Λ1, Λ2, Λ3, Λ4);
CCSD-μ1
CCSDT-μ1
CCSDTQ-μ1;
EOM-CCSD (R1, R2, L1, L2)
EOM-CCSDT (R1, R2, R3, L1, L2, L3)
EOM-CCSDTQ (R1, R2, R3, R4, L1, L2, L3, L4)
IP-EOM-CCSD (R1, R2)
IP-EOM-CCSDT (R1, R2, R3)
IP-EOM-CCSDTQ (R1, R2, R3, R4)
EA-EOM-CCSD (R1, R2)
EA-EOM-CCSDT (R1, R2, R3)
EA-EOM-CCSDTQ (R1, R2, R3, R4)
EA-EOM-CCSD(3p2h) (R1, R2, R3)
EA-EOM-CCSDT(4p3h) (R1, R2, R3, R4)
EOM-CCSD-μ1
EOM-CCSDT-μ1
EOM-CCSDTQ-μ1
EOM-CCSD-d
EOM-CCSDT-d
EOM-CCSDTQ-d;
CCSD(T) (S, D)
CCSD(2) (T, Q1, Q2)
CCSDT(2) (Q1, Q2)
CR-CCSD(T) (A, B, C);
CISD (E, C1, C2)
CISDT (E, C1, C2, C3)
CISDTQ (E, C1, C2, C3, C4)
MBPT1 (T1, T2)
MBPT2 (E, T1, T2, T2B, T3, T4)
MBPT3 (E, T1, T2)
MBPT4 (E)
CCD (E, T2)
LCCD (E, T2)
LCCSD (E, T1, T2)
QCISD (E, T1, T2);
CIS (R1)
CIS-μ1
CIS-d
CIS(D) (D, Tf)
CIS(3) (DD, TTf, DTf)
CIS(4) (D, Tf)
Electron-correlation theory benchmark
database
LCCD
LCCSD
CCD
CCSD
CCSDT
CCSDTQ
QCISD
CISD
CISDT
CISDTQ
MBPT2
MBPT3
MBPT4
CCSD μ1
CCSDT μ1
CCSDTQ μ1
EOM-CCSD ω,
μ1
EOM-CCSDT ω,
μ1
EOM-CCSDTQ ω,
μ1
CCSD(2)T
CCSD(2)TQ
CCSDT(2)Q
CIS-MP2
CIS(D)
CIS-MP3
CIS(3)
CC(2) THROUGH CC(8)
CI(2) THROUGH CI(8)
MBPT(2) THROUGH MBPT(20)
EOM-CC(2) THROUGH
EOM-CC(6)
IP-EOM-CC(2),
IP-EOM-CC(3), IP-EOM-CC(4)
CCSDt
EOM-CCSDt
CCSDtq
EOM-CCSDtq
CCSDTq
EOM-CCSDTq
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