Hamiltonian matrix and reduced density matrix construction with nonlinear wave functions

Journal of Physical Chemistry A

Volumn 110, Issue 28, 2006, Pages 8880-8892

  Shepard, Ron ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITED ELECTRONIC STATES; GRAPHICAL UNITARY GROUP APPROACH (GUGA); HAMILTONIAN MATRIX; NONLINEAR WAVE FUNCTIONS;

EIGENVALUES AND EIGENFUNCTIONS; ELECTRIC EXCITATION; ELECTRONICS ENGINEERING; NONLINEAR SYSTEMS; TIMING CIRCUITS; WAVES;

HAMILTONIANS;

EID: 33746890837     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp060336g     Document Type: Article

References (24)

1. Shepard, R. J. Phys. Chem. A 2005, 109, 11629.
2. Shavitt, I. Int. J. Quantum Chem. 1977, S11, 131.
3. Shavitt, I. Int. J. Quantum Chem. 1978, S11, 5.
4. Shavitt, I. New Methods in Computational Quantum Chemistry and Their Application on Modem Super-Computers (Annual Report to the National Aeronautics and Space Administration)', Battelle Laboratories: Columbus, OH, June 1979.
5. Lischka, H.; Shepard, R.; Brown, F. B.; Shavitt, I. Int. J. Quantum Chem. 1981, S75, 91.
6. Shavitt, I. The Graphical Unitary Group Approach and its Application to Direct Configuration Interaction Calculations, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements (Lecture Notes in Chemistry 22); Hinze, J., Ed.; Springer-Verlag: Berlin, 1981.
7. Shavitt, I. The Unitary Group and the Electron Correlation Problem, in New Horizons of Quantum Chemistry; Lowdin, P.-O., Pullman, B., Eds.; D. Reidel: Dordrecht, 1983; pp 279-293.
8. Shavitt, I. Unitary Group Approach to Configuration Interaction Calculations of the Electronic Structure of Atoms and Molecules, in Mathematical Frontiers in Computational Physics; Truhlar, D. G., Ed.; Springer-Verlag: New York, 1988.
9. Paldus, J. J. Chem. Phys. 1974, 67, 5321.
10. Paldus, J. In Theoretical Chemistry: Advances and Perspectives; Eyring, H., Henderson, D. J., Eds.; Academic: New York, 1976; Vol 2, p 131.
11. Paldus, J.; Boyle, M. J. Phys. Scr. 1980, 21, 295.
12. Shepard, R.; Simons, J. Int. J. Quantum Chem. 1980, S14, 211.
13. Shepard, R. The Multiconfiguration Self-Consistent Field Method. In Ab Initio Methods in Quantum Chemistry II; Advances in Chemical Physics 69; Lawley, K. P., Ed.; Wiley: New York, 1987; pp 63-200.
14. Shepard, R.; Shavitt, I.; Pitzer, R. M.; Comeau, D. C.; Pepper, M.; Lischka, H.; Szalay, P. G.; Ahlrichs, R.; Brown, F. B.; Zhao, J.-G. Int J. Quantum Chem. 1988, S22, 149.
15. Lischka, H.; Shepard, R.; Pitzer, R. M.; Shavitt, I.; Dallos, M.; Muller, T.; Szalay, P. G.; Seth, M.; Kedziora, G. S.; Yabushita, S.; Zhang, Z. Phys. Chem. Chem. Phys. 2001, 3, 664.
16. Shepard, R. An Introduction to GUGA in the COLUMBUS Program System, in Relativistic and Electron Correlation Effects in Molecules and Solids; Malli, G., Ed.; Plenum: New York, 1994; pp 447-460.
17. Shepard, R.; Shavitt, I.; Lischka, H. J. Comput. Chem. 2002, 23, 1121.
18. Shepard, R. The Analytic Gradient Method for Configuration Interaction Wave Functions. In Modern Electronic Structure Theory Part I; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; pp 345-458.
19. Gan, Z.; Harrision, R. J. J. Comput. Chem. Submitted for publication.
20. Ansaloni, R.; Bendazzoli, G. L.; Evangelisti, S.; Rossi, E. Comput. Phys. Commun. 2000, 128, 496.
21. Duch, W. Int. J. Quantum Chem. 1990, S24, 683.
22. Klene, M.; Robb, M. A.; Frisch, M. J.; Celani, P. J. Chem. Phys. 2000, 113, 5653.
23. Shavitt, I. Chem. Phys. Lett. 1979, 63, 421.
24. This algorithm was suggested by I. Shavitt, private communication, September, 2005.