Configuration-driven unitary group approach for generalized van vleck variant multireference perturbation theory

Journal of Physical Chemistry A

Volumn 113, Issue 16, 2009, Pages 4374-4380

  Jiang, Wanyi ^a   Khait, Yuriy G ^b   Hoffmann, Mark R ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

^b Prikladnaya Khimiya Russian Scientific Center   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMERIZATION; BARRIER HEIGHTS; COMPUTATIONAL SPEED; CYCLOBUTADIENE; GEOMETRIC PARAMETER; MODEL PROBLEMS; MULTI REFERENCE; ORDERS OF MAGNITUDE; PERTURBATION THEORY; SECOND ORDERS; TABLE-CI; THIRD-ORDER; UNITARY GROUP;

BUTADIENE; COMPUTATION THEORY;

PERTURBATION TECHNIQUES;

EID: 65649109320     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811082p     Document Type: Article

References (24)

1. Hoffmann, M. R. J. Phys. Chem. 1996, 100, 6125-6130.
2. Khait, Y. G.; Hoffmann, M. R. J. Chem. Phys. 1998, 108, 8317-8330.
3. Khait, Y. G.; Song, J.; Hoffmann, M. R. J. Chem. Phys. 2002, 117, 4133-4145.
4. Song, J.; Khait, Y. G.; Wang, H.; Hoffmann, M. R. J. Chem. Phys. 2003, 118, 10065-10072.
5. Devarajan, A.; Gaenko, A. V.; Khait, Y. G.; Hoffmann, M. R. J. Phys. Chem. A 2008, 112, 2677-2682.
6. Buenker, R. J.; Krebs, S. In Recent Advances in Multireference Methods; Hirao, K., Ed.; World Scientific: Singapore, 1999; Vol.4, pp 1-29.
7. Khait, Y. G.; Hoffmann, M. R. In Low-lying Potential Energy Surfaces; Hoffmann, M. R., Dyall, K. G., Eds.; ACS Symposium Series 828; American Chemical Society: Washington, DC, 2002; pp 329-345.
8. Paldus, J. J. Chem. Phys. 1974, 61, 5321-5330.
9. Paldus, J.; Boyle, M. J. Phys. Scr. 1980, 21, 295-311.
10. Paldus, J. Unitary Group Approach to Many-electron Correlation Problem. In The Unitary Group for the Evaluation ofElectronic Energy Matrix Elements; Hinze, J., Ed.; Lecture Notes in Chemistry, Vol.22; Springer: Berlin, 1981; pp 1-50.
11. Paldus, J. Lie Algebraic Approach to the Many-Electron Correlation Problem. In Mathematical Frontiers in Computational Chemical Physics; Truhlar, D. G., Ed.; Springer: New York, 1988; pp 262-299.
12. 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; Hinze, J., Ed.; Lecture Notes in Chemistry, Vol.22; Springer: Berlin, 1981; pp 51-99.
13. Shavitt, I. Unitary Group Approach to Configuration Interaction Calculations of the Electronic Structure of Atoms and Molecules. In Mathematical Frontiers in Computational Chemical Physics; Truhlar, D. G., Ed.; Springer: New York, 1988; pp 300-349.
14. Brooks, B. R.; Schaefer, H. F., III. J. Chem. Phys. 1979, 70, 5092-5106.
15. Jiang, W.; Khait, Y. G.; Hoffmann, M. R. In preparation.
16. Khait, Y. G.; Hoffmann, M. R. Int. J. Quantum Chem. 2004, 99, 210-220.
17. Jiang, W.; Khait, Y. G.; Hoffmann, M. R. THEOCHEM 2006, 771, 73-78.
18. Echert-Maksic, M.; Vazdar, M.; Barbatti, M.; Lischka, H.; Maksic, Z. B. J. Chem. Phys. 2006, 125, 064310.
19. Malrieu, J. P.; Durand, Ph.; Daudey, J. P. J. Phys. A: Math. Gen. 1985, 18, 809-826.
20. Davidson, E. R. J. Comput. Phys. 1975, 17, 87-94.
21. Siegbahn, P. E. M. Factorization of the Direct CI Coupling Coefficients into Internal and External Parts. In The Unitary Group for the Evaluation ofElectronic Energy Matrix Elements; Hinze, J., Ed.; Lecture Notes in Chemistry, Vol.22; Springer: Berlin, 1981; pp 119-135.
22. Irngartinger, H.; Nixdorf, M. Angew. Chem., Int. Ed. Engl. 1983, 22, 403-404.
23. Balkova, A.; Bartlett, R. J. J. Chem. Phys. 1994, 101, 8972-8987.
24. Demel, O.; Pittner, J. J. Chem. Phys. 2006, 124, 144112.