AREA OF SPECIALIZATION

Quantum chemistry, molecular electronic structure and spectra, ab initio many-electron methods.
Following the initial formulation of Jeri Cizek of coupled-cluster theory with double excitations, CCD, (then called coupled-pair many-electron theory CPMET), Rod Bartlett pioneered the development of coupled-cluster (CC) theory in quantum chemistry to offer highly accurate solutions of the Schroedinger equation for molecular structure and spectra. He introduced the term ‘size-extensivity’ for many-body methods like CC that scale properly with the number of electrons; now viewed as an essential element in quantum chemistry approximations. He and his co-workers were the first to formulate and implement CC theory with all single and double excitations (CCSD), to add triples both non-iteratively (CCSD[T]), iteratively, CCSDT-1, and fully, CCSDT; followed by quadruple (CCSDTQ) and pentuple excitations (CCSDTQP). He also presented a density matrix formulation for the analytical gradients (forces) for the non-variational CC method, a necessity for any widely used method in quantum chemistry. This led to the CC functional, E=á0|(1+C)exp(-T)Hexp(T)|0ñ where the forces on an atom, a, become E/Xa=á0|(1+C)exp(-T)(H/Xa)exp(T)|0ñ. This functional also defines the CC response and relaxed density matrices for all properties, a generalization of the conventional density matrices for Hermitian theories. With energies, analytical forces, excited states, density matrices, and other properties, CC theory has now been documented to offer the most predictive, widely applicable, results in the field. Hence, Bartlett has been instrumental in establishing the now well-accepted paradigm MP2<CCD<CCSD<CCSD(T)<CCSDT<CCSDT(Qf)<CCSDTQ<Full CI, for converging, many-body, quantum chemical methods.

His group is also responsible for the widely used ACES II program system. He is the author of 30 book chapters and 400 journal articles.

Other research topics include:

• The search for metastable, high-energy density molecules (HEDM) like N4 N8, and N5-, which he has long predicted to exist. (The pentazole anion, an aromatic five-membered ring, was recently observed for the first time in negative ion mass spectra and in solution by NMR, verifying his prediction).

• Non-linear optical properties of molecules, where his work resolved long-standing discrepancies between theory and electric-field induced second and third harmonic generation experiments. The new theory produced in this work introduced any-order time-dependent Hartree-Fock theory for frequency dependent properties and that for the initial time-dependent CC results.

• Carbon clusters, where his work on the rhombic form of C4, which he found to be competitive in stability with its linear triplet form, has been instrumental in the closed-shell vs. open-shell debate about small carbon clusters. Cyclic forms of C5 and C6 have been observed spectroscopically, while reports of rhombic C4 have been reported in Coulomb explosion experiments.

• NMR coupling constants. His EOM-CCSD work is the first to offer predictive results for NMR coupling constants whose average errors are ~ 3Hz. With this tool, he provided fingerprints for the non-classical bridged H atom in ethylcarbenium and the bridged, pentacoordinate C atom in the 2-norbornyl cation which had resisted experimentnal determination. The latter results are also in exceptional agreement with the coupling constants that could be obtained experimentally by Olah, substantiating the accuracy of his predictions. For H bonds he provides formulae to relate the two-atom coupling constant to the distance between the atoms that are H-bonded which provides a new probe to assist biomolecular structure determination that is complementary to Xray determination where the H atoms cannot be observed.

His group continually introduces new correlated quantum chemical methods:

• EOM-CC and STEOM-CC for excited, ionized, and electron attached states for molecules, recently generalizing the former to the full EOM-CCSDT. Like the CC methods for ground states, these methods offer the same unambiguous application to excited states, with similar successes.

• New correlated methods for polymers, recently reporting the first CCSD results.

• Ab Initio density functional theory, an approach that unlike other current hybrid or gradient corrected DFT methods has to converge to the right answer in the limit like ab initio quantum chemistry. The most recent work derives the exact exchange-correlation potential of DFT from coupled-cluster theory, making a seamless connection between wave-function theory and density functional theory.

• The ‘transfer Hamiltonian’ procedure to make it possible to do quantum mechanically based, ‘predictive’ simulations for materials.

RESEARCH GRANTS (last 10 years)

National Science Foundation: “Electronic Spectrosocopy and Photochemistry of Transition Metal” Grant No. INT-0340787; 166738612; 1/15/04-12/31/06; $63,600

National Science Foundation: “ACI-ITR Medium (Group) Grants, “ITR: Science and Software for Predictive Simulation of Chemo-Mechanical Phenomena in Real Materials, DMR 0325553; 1667 357 12; 9/15/03-8/31/06, $2,187,000

Air Force Office of Scientific Research, U.S. Air Force, “Metastable Molecules in the Ground and Excited States: Theory, Development, Implementation and Application,” Grant No. FA9550-04-01-0119: 1667-392-12; 12/01/00-12/31/06, $870,000

Army Research Office, U.S. Army, MURI, University of Missouri, “Determination of Potential Energy Surfaces for Energetic Molecules” Grant No. DAAD19-02-1-0176; C00005071-4; 6/1/2002-5/31/2005, $398,924

Army Research Office, U. S. Army, MURI, “Accurate Theoretical Predictions of the Properties of Energetic Materials” Grant No. OSU-AA-5-72732-BI, 6/1/02-12/31/04; $135,000

US Air force, “Metastable Molecules in the Ground an in Excited States: Theory Development, Implementation and Application” Grant No. FA9550-04-1-0119, 166739112; 12/1/2000-12/31/2006, $145,000Air Force Office of Scientific Research, U. S. Air Force, “Polynitrogen Fuels: The Contribution of Predictive Theory,” Grant No. F49620-02-1-0146, 4/1/02-3/31/02, $100,000.

Air Force Office of Scientific Research, U. S. Air Force, “Metastable Molecules in the Ground and in Excited States: Theory Development, Implementation and Application,” Grant No. F49620-01-1-0072, 12/1/00-11/30/02, $162, 500.

National Science Foundation, “KDI: Multi-scale Simulation Including Chemical Reactivity in Materials Behavior Through Integrated Computational Hierarchies,” Grant No. DMR 9980015, 166613712; 9/15/99-8/31/2003, $2.2M

Air Force Office of Scientific Research, U. S. Air Force, “Metastable Molecules in the Ground and Excited States: Theory Development, Implementation and Application,” Grant No. F49620-98-1-0116, 2/2001-2/2004, $487,500.

Air Force Office of Scientific Research, U. S. Air Force, “Identification and Synthesis of High Nitrogen Propellants,” Grant No. F49620-98-1-0477, 6/1/98-5/31/2001, $360,000.

Air Force Office of Scientific Research, U. S. Air Force, AASERT-97, “New ab Initio Based Density Functional Methods for Molecules, Polymers and Crystals,” Grant No. F49620-97-1-0449, 6/1/97–5/31/2000, $103,467.

Office of Naval Research, U. S. Navy, AASERT, “New ab Initio Based Functional Methods for Molecules, Polymers and Crystals,” Grant No. N00014-97-1-0755, 6/1/97–5/31/2000, $105,391.

Office of Naval Research, "Theoretical Studies of Energetic Materials," 9/7/95-3/31/98, $535,925.

Office of Naval Research, U. S. Navy, “Partial Support of the 1997 Sanibel Symposium and the 1997 Cedar Key Meeting Fifty Years of the Correlation Problem,” Grant No. N00014-97-1-0320, 3/1/97-2/28/98, $15,000.

Air Force Office of Scientific Research, “1997 Coupled-cluster Theory and Electron Correlation Workshop,” Grant No. F49620-97-1-0091, 2/15/97-8/14/97, $7,500.

North Atlantic Treaty Organization, Collaborative Research Grants Program, 11/95; $6,578.94.

Air Force Office of Scientific Research, AASERT-95, “Extensions of the Equation-of-Motion Coupled Cluster Method for Excited States,” Grant No. F49620-95-I-0421, 6/1/95–5/31/98, $103,751.

Air Force Office of Scientific Research, “Metastable Molecules and Other Structures,” 2/1/95–1/31/96, $150,000; 2/1/96–1/31/97, $157,000; 2/1/97–1/31/98, $165,000.

Air Force Office of Scientific Research, Grant No. AFOSR–F49620–93–1–0118, “Non-Linear Optical Effects in Molecules,” 2/1/93–1/31/94, $50,181; 2/94–2/95, $60,509.

Office of Naval Research, Grant No. ONR-N00014–92–J–1100, “New Concepts in Electron Correlation with Application to Extended Systems,” 12/91–11/92, $86,374; 12/92–11/93, $78,642; 12/93–11/94, $86,374; 12/94–11/95, $86,374; 12/95–11/96, $53,626.

Air Force Office of Scientific Research, Grant No. AFOSR-F49620–93–1–0127, “Molecular Interactions and Properties with Many-Body Methods,” 1/22/93–2/14/94, $144,739; 1/94–2/95 $141,000.

Air Force Office of Scientific Research, Grant No. AFOSR-F49620–92–J–0141, “Metastability in Molecules,” 1/1/92–1/31/93, $154,334; 1/1/93–1/31/94, $160,396.

Office of Naval Research, Grant No. ONR-N00014–92–J–1100, “New Concepts in Electron Correlation with Application to Extended Systems,” 12/1/91–11/30/93, $78,642.

Air Force Office of Scientific Research, Grant No.-F49620–93–1–0127, “Molecular Interactions and Properties with Many-Body Methods,” 1/22/93–2/14/94, $144,739.

Air Force Office of Scientific Research, Grant No.-F49620–92–J–0141, “Metastability in Molecules,” 1/1/93–1/31/94, $160,396.

Air Force Office of Scientific Research, Grant No.-F49620–93–1–0118, “Non-Linear Optical Effects in Molecules,” 2/1/93–1/31/94, $50,181.

Air Force Office of Scientific Research, Grant No.-F49620–92–J–0141, “Metastability in Molecules,” 1/1/92–1/31/93, $154,334.

Office of Naval Research, Grant No. ONR-N00014–92–J–1100, “New Concepts in Electron Correlation with Application to Extended Systems,” 12/1/91–11/30/92, $89,958.

Office of Naval Research, Grant No. ONR-N00014–91–J–1282, “Many-Body Quantum Mechanical Studies of Molecular Clusters,” 12/1/90–5/30/92, $542,914.

Battelle Memorial Institute, “Development of ACES Computer Program for Molecular Structure and Spectra,” 1/1/89–12/31/91, $60,000.

Consultation Outside University of Florida

National Science Foundation, Small Business Innovation Research Program, Peer Review Panel, September 1997.

Advisory Board, Maui High Performance Computing Center (1995–).

Advisory Board, Battelle, Pacific Northwest Laboratory's MolecularCenter (1986–1988).

Senior Affiliate Scientist, Pacific Northwest Laboratory (1989–1992).

External Examiner for Doctor of Science Degree, Åarhus University, Åarhus, Denmark.

External Examiner for PhD, Guelph-Waterloo Graduate Center, Guelph, Ontario, Canada

Invited Lectures at Professional Conferences (Last 12 years)

August 2005 – ACS 230th National Meeting, Washington, DC

August 2005 – Structure and Function of Chemistry and Biology: Celebrating Prof. William Lipscomb’s 85th Birthday, Shanghai, China

March 2005 – J. Pople Memorial Symposium, ACS 229th Spring National Meeting, San Diego, CA

January 2005 – Computational Tools for Molecules, Clusters, and Nanostructures: A Meeting in Honor of Reinhardt Ahlrichs, Karlsruhe, Germany

January 2005 – Fifth Congress of the World Association of Theoretically Oriented Chemists, Cape Town, South Africa

December 2004 – Consortial Workshop on Computational Physics 2004, Hsinchu, Taipei, Taiwan

October 2004 – 2004 Army Energetic Materials MURI and DURINT Reviews, Picatinny, New Jersey

Sept 2004 – Electronic Structure: Principles and Applications (ESPA-2004), Valladolid, Spain

June 2004 –NSF Division of Materials Research ITR Computational Workshop, HEDM, Champaign, IL

June 2004 – Nano Principal Investigators Meeting, DARPA. Arlington, VA

May 2004 – “Some considerations of Response, Functions, Excited States, and Triple Excitations,” Response Theory and Molecular Properties, Sandbjerg Manor, Sonderborg, Denmark

May 2004 – AFOSR Molecular Dynamics Contractors Meeting, Newport, RI

Feb 2004 – “The Open Chain or Chemically Bonded Structure of H2O4. The hydroperoxyl radical dimer”, Theory and Applications of Computational Chemistry, Gyeongji,Korea

December 2003 – “Atomic Scale Materials Design: Modeling & Simulation” Materials Research society, Boston, MA

October 2003 – “Ab initio Predictions of PES for Chemical Reactions,” Review of Energetic Materials DURINT and MURI Programs, Aberdeen, MD

September 2003 – “Metastable Molecules in Ground and Excited States,” 2nd Advanced Energetics Technical Exchange, Aberdeen, MD

September 2003 – “Coupled-cluster Methods and Their Applications to Energetic Molecules,” 226th ACS National Meeting, New York, NY

August 2003 – “High level Couple Cluster Theory: What Did We Learn?” 8th European Conference on Quantum Systems in Chemistry and Physics, Spetses-, Greece

July 2003 – “Ab Initio Density Functional Theory,” Electron Correlation: Ab initio Methods and Density Functional Theory, Satellite Meeting of the XIth International Congress of Quantum Chemistry, Bad Herrenalb, Germany

April 2003 – “Frontiers in Theoretical Chemistry,” a Symposium in Honor of Prof. Rudolph A. Marcus, Los Angeles, CA

March 2003 – “From Wave Function Theory to Density-Functional Theory and Back,” 225th ACS National Meeting, New Orleans, LA

October 2002 – “Scalable Software for Computational Chemistry,” University of Kentucky, Lexington, KY

October 2002 – “Ab initio Predictions of PES for Chemical Reactions,” MURI Kick-off Meeting, Aberdeen, MD

September 2002 – “Large Scale Dynamics with Quantum Mechanical Forces,” Symposium and Summer School on Nano and Giga Challenges in Microelectronics Research and Opportunities, Moscow, Russia

September 2002 – “Predictive Theory from Molecules to Materials,” Science at the Edge, Michigan State University

July 2002 – “Advances in Electronic Structure Theory: Current Trends and Future Prospects,” ICTCP-IV, Marly-le-Roi, France

June 2002 – “Predictive Theory from Molecules to Materials,” Symposium to Initiate Joint Ph.D. Program between France and the United States, Strasbourg, France

June 2002 – “Large Scale Simulations with Quantum-Mechanical Forces,” European Materials Research Society Spring Meeting, Strasbourg, France

June 2002 – “The Exchange Correlation Potential in ab initio DFT: What Does the ‘Right’ Exchange Correlation Allow Us to Do?” CECAM Workshop, Lyon, France

April 2002 – “Speculation on High Nitrogen Molecules,” BMAED Committee on Advanced Energetic Materials and Manufacturing Technologies, Washington, DC

April 2002 – “Advances in the Treatment of Electron Correlation in Molecules: Coupled-Cluster Theory and ab initio DFT,” 223rd ACS National Meeting, Orlando, FL

March 2002 – “Large Scale Simulations with Quantum Mechanical Forces,” March APS Meeting 2002, Indianapolis, IN

January 2002 – “Predictive Theory from Molecules to Materials,” University of Tennessee Chemicals Physics Workshop, Knoxville, TN

October 2001 – “Modern Aspects of Many-Electron-Theory,” WE-Heraeus-Seminar, Bad Honnef, Germany.

September 2001 – “Ab Initio DFT,” WOG – Density Functional Theory, Brussels, Belgium.

September 2001 – “Ab Initio DFT,” 9th International Conference on the Applications of the Density Funtional Theory in Chemistry and Physics, San Lorenzo de El Escorial, Madrid, Spain.

September 2001 – “NMR Coupling Constants Across H-Bonds,” The Role of Predictive Theory, Strasbourg, France.

September 2001 – “NMR Coupling Constants Across H-Bonds,” The Role of Predictive Theory, Torun University, Poland.

September 2001 – "Ab Initio DFT," Austrian – Czech – Polish – Slovak Symposium on Quantum Chemistry, Ustron-Jaszowiec, Poland.

August 2001 – “Polynitrogen molecules that don’t exist that should,” DARPA HEDM/NANO Workshop, Rosslyn, VA.

July 2001 - "Ab Initio Density Functional Theory," Molecular Quantum Mechanics: The Right Answer for the Right Reason, An International Conference in Honor of Professor Ernest R. Davidson, Seattle, WA.

June 2001 - "Electron correlation in Molecules and Polymers: From Coupled-Cluster theory to Ab Initio DFT," The 2nd International Workshop on Electron Correlations and Materials Properties, Rhodes, Greece.

May 2001 - "Ab Initio DFT," AFOSR Molecular Dynamics/Theoretical Chemistry (MD/TC) Contractor's Meeting, Irvine, CA.

December 2000 - "Ab Initio Density Functional Theory," PACIFICHEM (2000 International Chemical Congress of Pacific Basin Societies), Honolulu, Hawaii, December 14-19, 2000.

October 2000 - "Prospects for Polynitrogen HEDMS," DARPA Polynitrogen HEDM Program, Salt Lake City, UT, October 27, 2000.

October 2000 - "New Developments in Theory and their Applications to HEDM's," 2000 Air Force High Energy Density Matter (HEDM) Contractors Conference, Salt Lake City, UT, October 24-26, 2000.

July 2000 – "Ab Initio Density Functional Theory,” 4th Canadian Computational Chemistry Conference, Bishop’s University, Lennoxville, Québec, Canada

May 2000 – "Predicted NMR Coupling Constants Across Hydrogen-Bonds: A Fingerprint for Specifying Hydrogen Bond Type?,” SETCA 2000, University of Georgia, Athens, GA.

May 2000 –"Ab Initio Density Functional Theory,” Twelfth Annual Workshop on Recent Developments in Electronic Structure Methods,” Georgia Institute of Technology, Atlanta, GA.

May 2000 - "Predicted NMR Coupling Constants Across Hydrogen-Bonds: A Fingerprint for Specifying Hydrogen Bond Type,?" Morley Award Symposium for Isaiah Shavitt, Cleveland, OH.

May 2000 – “Fingerprint for Specifying Hydrogen Bond Type?," Lipscomb Festschrift, Harvard University, Cambridge, MA.

May 2000 - " Predicted NMR Coupling Constants Across Hydrogen-Bonds: A Fingerprint for Specifying Hydrogen Bond Type?" FAME 2000, Orlando, FL (presented when receiving the Florida Award).

April 2000 – "Ab Initio Density Functional Theory,” Fifth European Workshop on Quantum Systems in Chemistry and Physics, Uppsala, Sweden, April 13-18 2000.

February 2000 - "Ab Initio Density Functional Theory," 40th Sanibel Symposium, St. Augustine, FL.

January 2000 –"High Energy Density Materials,” HEDM/DARPA Meeting, Arlington, VA.

November 1999 - “Correlation in Molecules and Solids,” The Third Congress of the International Society for Theoretical Chemical Physics, Mexico City, Mexico, November 8-13, 1999.

October 1999 - “Excited States in Molecules and Solids. Interplay between Experiment and Theory,” ESMS 99 Conference, Tarragona, Spain, October 21-24, 1999.

September 1999 - “Computational Methods in Quantum Chemistry,” 11th Strasburg Seminar on Computational Methods in Quantum Theory, Zakopane, Poland, September 23-25, 1999

August 1999 - “On the Interface of Density Functional Theory with Correlated Ab Initio Methods,” American Chemical Society National Meeting, New Orleans, LA, August 23-27, 1999

August 1999 - “Nonlinear Optics,” American Chemical Society National Meeting, New Orleans, LA, August 23-27, 1999.

June 1999 - “N2O Dimers, Trimers and Tetramers: A New Class of Potential HEDM's,” Air Force Office of Scientific Research Annual Contractor's Review, Cocoa Beach, FL, June 8-10, 1999.

June 1999 - “A Survey of Polynitrogen Systems: N2-N8 ,” DARPA Meeting, Cocoa Beach, FL, June 11, 1999.

March 1999 - “Coupled-Cluster Theory, Density Functional Theory, and Excited States,” American Physical Society Centennial Meeting, Atlanta, GA, March 20-26, 1999.

January 1999 - Meeting of High Energy Density Materials research group at US Air Force, Arlington, VA, January 26-27, 1999.

October 1998 - “Response Theory in Density Functional Theory and Coupled-Cluster Theory,” CECAM (European Centre for Atomic and Molecular Computations) Workshop on Electronic Response Functions in Atoms, Molecules, and Solids, Lyon, France, October 5-7, 1998.

September 1998 - “The Coupled-Cluster Treatment of NMR and ESR Spectra,” International Conference on Quantum Chemical Calculations of NMR and EPR Parameters, Bratislava-Smolenice, Slovak Republic, September 14-18, 1998.

August 1998 - “Twenty Years of Coupled-cluster Theory: Overview and Reflection,” Physical Chemistry Division symposium, A Celebration of 20 Years of the Subdivision of Theoretical Chemistry, American Chemical Society National Meeting, Boston MA, 23-27 August 1998.

May 1998 - “Quantum Chemistry at the Interface of Density Functional Theory and ab initio Correlated Methods,” 27th Annual Meeting of the Southeastern Theoretical Chemistry Association, The Florida State University, Tallahassee FL.

May 1998 - “Does the O4 Molecule Exist?” 1998 High Energy Density Matter Contractor’s Meeting, AFOSR, Monterey CA.

January 1998 - “The Potential Role of Excited States and Electron-attached States in the Initial Steps of Detonation,” Energetic Materials Workshop, ONR, Annapolis MD.

September 1997 - “The Equation-of-Motion Coupled-Cluster Method and Its Similarity-Transformed (STEOM) Variant, as a Unified Treatment of Excited, Ionized, Electron-Attached States and Properties,” International Conference on Electron Correlation: From Atoms to Biomolecules; Glumslov, Sweden.

June 1997 - “New Methods for Excited States,” 1997 High Energy Density Matter Contractor’s Meeting,U. S. Air Force Office of Scientific Research, Chantilly, VA.

June 1997 - “The Interface Between DFT and ab initio Correlated Methods,” Symposium on Density Functional Theory and Applications. Duke University, Durham, North Carolina.

February 1997 - “Non-linear Optical Properties of Molecules: The Role of Quantum Chemistry,” Wright Patterson Air Force Base, Dayton, OH.

February 1997 - “Electron Correlation in Extended Systems: The Next Frontier?” Ohio Supercomputer Center, Columbus, OH.

December 1996 - “Energetic Materials Workshop,” Office of Naval Research, Washington, DC.

October 1996 - “Electron Correlation in Polymers,” Swedish-American Symposium on the Foundations of Quantum Theory in Chemistry, Molecular Physics and Biology: A Symposium in Honor of Per-Olov Löwdin,” Sanibel, FL.

August 1996 - Battelle Northwest Laboratories, EMSL Theory, Modeling and Simulation Workshop, “Recent Developments in Coupled-Cluster Theory Implemented into the ACES II Program System,” Richland, Washington.

July 1996 - “The First Principle Prediction of Coupling Constants for Carbocations and Other Molecules,” World Association of Theoretically Oriented Chemists (WATOC) Congress, Jerusalem, Israel.

April 1996 - “NMR Coupling Constants with the Equation-of-Motion Coupled-Cluster Method,” 2nd International Congress on Theoretical Chemical Physics, New Orleans, LA.

March 1996 - “Perturbation Approaches for Excited States,” Research Symposium on Multiconfigurational Perturbation Theory: Methods and Applications. Gandia, Spain.

December 1995 - “Challenges for HPCC,” Computational Chemistry Focus Group, Maui, Hawaii.

November 1995 - “Electronic Excited States of Organic Molecules,” Joint Regional ACS Meeting, Memphis, TN

October 1995 - “Coupled-Cluster Theory as a Unified Approach to Molecular Spectroscopy: Vibrational, Electronic, and NMR,” Korean Chemical Society, Pusan, Korea.

October 1995 - “Initial Steps to Detonation of Explosives,” ONR Workshop, Michigan Technological University, Houghton, MI.

September 1995 - “Equation-of-Motion Coupled-Cluster Method for Excited, Ionized, and Electron-Attached States,” Molecular Quantum Mechanics: Methods and Applications Conference, University of Cambridge, Cambridge, England.

August 1995 - “Excited States Using the Equation-of-Motion Coupled-Cluster Method,” 12th Canadian Symposium on Theoretical Chemistry, University of New Brunswick, Fredericton, Canada.

June 1995 - “Energetic Molecules: The Role of Theory,” Office of Naval Research Data Exchange Meeting, Paris, France.

June 1995 - “Analogues of Tetrahedral N4 as Potential High-Energy Molecules,” Air Force High Density Materials Contractors’ Conference, Woods Hole, MA.

May 1995 - “Equation-of-Motion Coupled-Cluster Methods for Excited, Ionized, and Electron-Attached States,” Pople Symposium, Northwestern University, Evanston, IL.

May 1995 - “Equation-of-Motion Coupled-Cluster Methods with Application to BCl3,” Air Force Office of Scientific Research Contractors’ Meeting, Wright-Patterson Air Force Base, CA.

January 1995 - Air Force Office of Scientific Research HEDM Theory-Synthesis Workshop, Palmdale, CA.

October 1994 - “Unknown Energetic Molecules That Should Exist: A Quantum Chemical Investigation,” 46th Southeastern Regional American Chemical Society Meeting, Birmingham, AL.

October 1994 - “Coupled-Cluster Theory as a Unified Approach to Molecular Spectra,” Workshop on Non-Perturbative Many-Body Methods (from Quantum Field Theory to Chemistry),” Bad Honnef, Germany.

August 1994 - “Correlated Frequency-Dependent Hyperpolarizabilities: The Equation-of-Motion Coupled-Cluster Method,” 208th American Chemical Society National Meeting, Washington, DC.

June 1994 - “Coupled-Cluster Theory as a Unified Approach to Molecular Spectra,” 8th International Congress of Quantum Chemistry, Prague, Czech Republic.

June 1994 - “Properties in Coupled Cluster Theory,” 8th International Congress of Quantum Chemistry Satellite Meeting, Bratislava, Slovakia.

June 1994 - “New Developments in Theory and Their Role in Studying High Energy and Density Matter,” 1994 Air Force High Energy Density Matter (HEDM) Contractors Meeting, Crystal Bay, NV.

May 1994 - “Excited States in Coupled-Cluster Theory: Valence, Rydberg and Core Excitations,” 2nd Canadian Computational Chemistry Conference, Kingston, Ontario, Canada.

December 1993 - “EOM-CC for Excited States,” Symposium on Molecular Interactions, Aarhus University, Aarhus, Denmark.

November 1993 - “Core Excitations in Molecules: Coupled-Cluster Approach,” Nagoya Symposium on Chemical Reaction Theory, Nagoya University, Nagoya, Japan.

November 1993 - Air Force/Navy Nonlinear Optical Polymers, Washington, DC.

August 1993 - 206th National Meeting of the American Chemical Society, Chicago, Illinois.

July 1993 - International Academy of Quantum Molecular Science, Menton, France.

June 1993 - 1993 Air Force High Energy Density Materials Contractors Conference, National Academy of Sciences, Woods Hole, MA.

June 1993 - First Congress of the International Society for Theoretical Chemical Physics, University of Girona, Girona, Spain.

May 1993 - AFOSR/NE Atomic, Molecular, and Plasma Physics Workshop, Dayton, Ohio.

November 1992 - Workshop on Current Trends in Computational Chemistry, Jackson State University, Jackson, MS.

July 1992 - IBM Europe Institute, Oberlech, Austria.

May 1992 - Computational Chemistry and Nonlinear Optical Materials Workshop, Dayton, OH.

SPECIAL INVITED LECTURESHIPS

June 2004 – Professeur Invité ULP, Université Louis Pasteur, Strasbourg, France

June 2001 – Second Kapuy Memorial Lecture, Budapest, Hungary.

February 2000 - Bircher Lecture, Vanderbilt University, Nashville, TN

April 1999 - Distinguished Lecture Series in Computational Chemistry and Physics at Jackson State University, Jackson, MS.

October 1995 – Korean Lecture Series: Advanced Institute of Science and Technology, Taejon, Korea;

Postec University, Pohang, Korea; Kangnung National University, Kangnung, S. Korea.

May 1993 - 11th Robert S. Mulliken Lecturer, University of Georgia, Athens, GA.

March 1992 - The Emerson Lecturer, Emory University, Atlanta, GA.

March 1987 - Fulbright Distinguished Lecturer, University of Arkansas.

INVITED COLLOQUIA PRESENTED AT UNIVERSITIES AND LABORATORIES (LAST 12 YEARS)

July 2004 – York University, York, England

May 2004 – Universite Louis Pasteur, Strasbourg, France

July 2003 – Queens University, Belfast, Northern Ireland

June 2003 – National University of Ireland at Galway, Galway, Ireland

June 2003 – Trinity College, Dublin, Ireland

May-June 2003 – Lecture series, University College Cork, Cork, Ireland

January 2002 – University of Tennessee, Knoxville, Tennessee.

September 2001 – Universite Louis Pasteur, Strasbourg, France.

September 2001 – Torun University, Poland.

June 2001 – Eötvos Larand University, Budapest, Hungary

April 2001 - Purdue University, West Lafayette, IN

March 2001 - UC-Berkeley, Berkeley CA.

October 2000 - Virginia Tech. University, Blacksburg, VA.

October 2000 - Oak Ridge National Laboratory, Oak Ridge, TN.

August 2000 - University of Tennessee, Knoxville, Tennessee.

December 1999 - Motorola Inc., Mesa AZ

December 1999 - Arizona State, Phoenix, AZ

September 1999 – Katowice University, Katowice, Poland

September 1999 – Torun University, Torun, Poland

January 1999 - University of Alabama, Birmingham, AL

October 1997 - Texas A&M, College Station, TX

October 1997 - University of Houston, Houston, TX

October 1997 - Rice University, Houston, TX

February 1997 - Tulane University, New Orleans, LA

December 1996 - University of Torino, Torino, Italy

April 1996 - University of North Texas, Denton, TX

April 1996 - Southern Methodist University, Dallas, TX

April 1996 - University of Texas at Arlington, Arlington, TX

October 1995 - Lehigh University, Bethlehem, PA

March 1995 - Iowa State University, Ames, IA

September 1994 - Ohio Supercomputer Center, Columbus, OH

June 1994 - Eötvös Loránd University, Budapest, Hungary

April 1994 - Florida State University, Tallahassee, FL

February 1994 - Vanderbilt University, Nashville, TN

July 1993 - Freie Universitat, Berlin, Germany

April 1993 - Ohio State University, Columbus, OH

March 1993 - Vanderbilt University, Nashville, TN

December 1992 - University of Virginia, Charlottesville, VA

June 1992 - University of Bologna, Bologna, Italy