The use of local orbitals in multireference calculations

Molecular Physics

Volumn 101, Issue 9, 2003, Pages 1389-1398

  Angeli, C ^a   Calzado, C J ^b   Cimiraglia, R ^a   Evangelisti, S ^c   GuihERy N ^c   Leininger, T ^c   Malrieu, J ^c   Maynau, D ^c   Ruiz, J V P ^c   Sparta, M ^a  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITY OF SEVILLE   (Spain)

^c CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTATIONAL COMPLEXITY; ELECTRON ENERGY LEVELS; ITERATIVE METHODS; MOLECULAR ORIENTATION; NUMERICAL METHODS; REDUCTION;

DIAGONALIZATION; LOCAL ORBITALS; MULTIREFERENCE CALCULATIONS; SELF CONSISTENT FIELD;

MOLECULAR PHYSICS;

EID: 12144291417     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/0026897031000082149     Document Type: Article

References (33)

1. Chavet, O., Daudel, R., Diner, S., and Malrieu, J.-P., 1975. Localization and Delocalization in Quantum Chemistry Edited by:Reidel, D., Dordrecht:Netherlands.
2. Goedecker, S., 1999. Rev. mod. Phys., 71:1085
3. Ayala, P. Y., and Scuseria, G. E., 1999. J. chem. Phys., 110:3660
4. Pulay, P., and Saebo, S., 1986. Geometrical Derivatives of Energy Surfaces and Molecular Properties Edited by:Jorgensen, P., and Simons, J., 95Dorchert:Reidel.
5. Schutz, M., Rauhut, G., and Werner, H. J., 1998. J. Phys. Chem. A, 102:5997
6. Rauhut, G., Pulay, P., and Werner, H. J., 1998. J. comput. Chem., 19:1241
7. Hetzer, G., Pulay, P., and Werner, H. J., 1998. Chem. Phys. Lett., 290:143
8. Pulay, P., and Saebo, S., 1986. Theor. Chim. Acta, 69:357
9. Saebo, S., and Pulay, P., 1987. J. chem. Phys., 86:914
10. Hampel, C., and Werner., H. J., 1996. J. chem. Phys., 104:6286
11. Scuseria, G. E., and Ayala, P. Y., 1999. J. chem. Phys., 111:8330
12. Guihéry, N., Malrieu, J.-P., Evangelisti, A., and Maynau, D., 2001. Chem. Phys. Lett., 349:555
13. Maynau, D., Evangelisti, S., Guihery, N., Calzado, C. J., and Malrieu, J.-P., 2002. J. chem. Phys., 116:10060
14. Angeli, C., Evangelisti, S., Cimiraglia, R., and Maynau, D., 2002. J. chem. Phys., 117:10 525
15. Angeli, C., Calzado, C. J., Cimirylia, R., Evangelisti, S., Guihéry, N., Malrieu, J.-P., and Maynau, D., 2002. J. comput. Meth. Sci. Engng, 3:1
16. Angeli, C., Cimiraglia, R., and Persico, M., 1998. Theor. chem. Acc., 100:324
17. Angeli, C., Cimiraglia, R., and Malrieu, J. P., 2000. Chem. Phys. Lett, 317:472
18. Angeli, C., Cimiraglia, R., Evangelisti, S., Leininger, T., and Malrieu, J. P., 2001. J. chem. Phys., 114:10 252
19. Angeli, C., Cimiraglia, R., and Malrieu, J. P., 2001. Chem. Phys. Lett., 350:297
20. Angeli, C., and Cimiraglia, R., 2001. Theor. Chem. Acc., 105:259
21. Brillouin, L., 1933. Actualités scientifierues et Industrielles, 71:159 1934
22. Levy, B., and Berthier, G., 1968. Int. J. quantum Chem., 2:307
23. Grein, F., and Banerjee, A., 1975. Int. J. quantum Chem. Symp., 9:147
24. Ruedenberg, K., Cheung, L. M., and Elbert, T., 1979. Int. J. quantum Chem., 16:1069
25. Widmark, P.-O., Malmqvist, P.-Å., and Roos, B. O., 1990. Theor. Chim. Acta, 77:291
26. Angeli, C., Calzado, C. J., Cimiraglia, R., Evangelisti, S., and Maynau, D., Molec. Phys., in press
27. Pitarch-Ruiz, J.-V., Evangelisti, S., and Maynau, D., 2003. Chem. Phys. Lett., 372:22
28. Leininger, T., Angeli, C., Evangelisti, S., Cimiraglia, R., and Maynau, D., 2003. Chem. Phys. Lett., 371:49
29. Andersson, K., Barysz, M., Bernhardsson, A., Blomberg, M. R. A., Carissan, Y., Cooper, D. L., Cossi, M., Fleig, T., Fulscher, M. P., Gagliardi, L., de Graaf, C., Hess, B. A., Karlstrom, G., Lindh, R., Malmqvist, P. A., Neogrdy, P., Olsen, J., Roos, B. O., Schimmelpfennig, B., Schutz, M., Seijo, L., Serrano-Andres, L., Siegbahn, P. E. M., Stiring, J., Thorsteinsson, T., Veryazov, V., Wierzbowska, M., and Widmark, P.-O., 2001. MOLCAS Version 5.2 Sweden:Lund University.
30. Guest, M. F., van Lenthe, J. H., Kendrick, J., Schoeffel, K., Sherwood, P., Harrison, R. J., Amos, R. D., Buenker, R. J., Van Dam, H., Dupuis, M., Handy, N. C., Hillier, I. H., Knowles, P. J., Bonacic-Koutecky, V., von Niessen, W., Rendell, A. P., Saunders, V. R., Stone, A., and Tozer, D., 1980. “ GAMESS-UK, a package of ab initio programs. The package is derived from the original GAMESS code due to M., Dupuis, D., Spangler, and J. Wendoloski ”. In NRCC Software Catalog Vol. 1, Program No. QG01 (GAMESS)
31. Helgaker, T., Jensen, H. J. Å, Jørgensen, P., Olsen, J., Ruud, K., Ågren, H., Auer, A. A., Bak, K. L., Bakken, V., Christiansen, O., Coriani, S., Dahle, P., Dalskov, E. K., Enevoldsen, T., Fernandez, B., Hättig, C., Hald, K., Halkier, A., Heiberg, H., Hettema, H., Jonsson, D., Kirpekar, S., Kobayashi, R., Koch, H., Mikkelsen, K. V., Norman, P., Packer, M. J., Pedersen, T. B., Ruden, T. A., Sanchez, A., Saue, T., Sauer, S. P. A., Schimelpfennig, B., Sylvester-Hvid, K. O., Taylor, P. R., and Vahtras, O., 2001. Dalton, Release 1.2.
32. Rossi, E., Emerson, A., and Evangelisti, S., 2002. J. Comput. Meth. Sci. Engng, 2:417
33. Barandiaran, Z., and Seijo, L., 1992. Can. J. Chem., 70:409