How to select active space for multiconfigurational quantum chemistry?

International Journal of Quantum Chemistry

Volumn 111, Issue 13, 2011, Pages 3329-3338

  Veryazov, Valera ^a   Malmqvist, Per Åke ^a   Roos, Björn O ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

ab initio quantum chemistry; active orbitals; multiconfigurational methods; RASPT2; RASSCF

Indexed keywords

AB INITIO QUANTUM CHEMISTRY; ACTIVE ORBITALS; MULTICONFIGURATIONAL METHODS; RASPT2; RASSCF;

CALCULATIONS; QUANTUM CHEMISTRY; QUANTUM THEORY;

PERTURBATION TECHNIQUES;

EID: 79961006504     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23068     Document Type: Article

References (24)

1. Roos, B. O.,; Taylor, P. R.,; Siegbahn, P. E. M., Chem Phys 1980, 48, 157.
2. Malmqvist, P.-Å.,; Rendell, A.,; Roos, B. O., J Phys Chem 1990, 94, 5477.
3. Andersson, K.,; Malmqvist, P.-Å.,; Roos, B. O.,; Sadlej, A. J.,; Wolinski, K., J Phys Chem 1990, 94, 5483.
4. Andersson, K.,; Borowski, P.,; Fowler, P. W.,; Malmqvist, P.-Å.,; Roos, B. O.,; Sadlej, A. J., Chem Phys Lett 1992, 190, 367.
5. Aquilante, F.,; De Vico, L.,; Ferré, N.,; Ghigo, G.,; Malmqvist, P.-Å.,; Neogrády, P.,; Pedersen, T. B.,; PitonÌák, M.,; Reiher, M.,; Roos, B. O.,; Serrano-Andrés, L.,; Urban, M.,; Veryazov, V.,; Lindh, R., J Comput Chem 2010, 31, 224.
6. Angeli, C.,; Pastore, M.,; Cimiraglia, R., Theor Chim Acta 2007, 117, 743.
7. Chan, G. K.-L.,; Head-Gordon, M., J Chem Phys 2002, 116, 4462.
8. Shavitt, I., Int J Quantum Chem: Quantum Chem Symp 1977, 11, 131.
9. Aquilante, F.,; Malmqvist, P.-Å.,; Pedersen, T. B.,; Ghosh, A.,; Roos, B. O., J Chem Theory Comput 2008, 4, 694.
10. Olsen, J.,; Roos, B. O.,; JÃrgensen, P.,; Jensen, H. J. A., J Chem Phys 1985, 89, 2185.
11. Malmqvist, P.-Å.,; Pierloot, K.,; Shahi, A. R. M.,; Cramer, C. J.,; Gagliardi, L., J Chem Phys 2008, 128, Art. No 204109.
12. Celani, P.,; Werner, H.-J., J Chem Phys 2000, 112, 5546.
13. Pierloot, K., Mol Phys 2003, 101, 2083.
14. Azizi, Z.,; Roos, B. O.,; Veryazov, V., Phys Chem Chem Phys 2006, 8, 2727.
15. Merchán, M.,; Pou-Amérigo, R.,; Roos, B. O., Chem Phys Lett 1996, 252, 405.
16. Lindh, R.,; Barnes, L. A., J Chem Phys 1994, 100, 224.
17. Karlström, G.,; Malmqvist, P.-Å., J Chem Phys 1992, 96, 6115.
18. Pipek, J.,; Mezey, P., J Chem Phys 1989, 90, 4916.
19. Boys, S. F., Rev Mod Phys 1960, 32, 296.
20. Edmiston, C.,; Ruedenberg, K., Rev Mod Phys 1963, 35, 457.
21. Aquilante, F.,; Pedersen, T. B.,; A. Sánchez de Merás,; Koch, H., J Chem Phys 2006, 125, Art. No 174101.
22. Roos, B.,; Veryazov, V.,; Conradie, J.,; Taylor, P.,; Ghosh, A., J Phys Chem B 2008, 112, 14099.
23. Roos, B. O.,; Andersson, K.,; Fülscher, M. P.,; Malmqvist, P.-Å.,; Serrano-Andrés, L.,; Pierloot, K.,; Merchán, M., Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Vol. XCIII: 219-331;, Prigogine, I.,; Rice, S. A., Eds.; Wiley: New York, 1996; p 219.
24. Wang, Y.,; Haze, O.,; Dinnocenzo, J. P.,; Farid, S.,; Farid, R.,; Gould, I., J Org Chem 2007, 72, 6970.