Local orbitals for excited states

Future Generation Computer Systems

Volumn 20, Issue 5, 2004, Pages 821-828

  Ruiz, José Vicente Pitarch ^a,b   Evangelisti, Stefano ^a   Maynau, Daniel ^a  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

CAS SCF; Excited states; Local orbitals

Indexed keywords

ALDEHYDES; ALGORITHMS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRIC EXCITATION; MATRIX ALGEBRA; PHOTOCHEMICAL REACTIONS;

COMPLETE ACTIVE SPACE SELF-CONSISTENT (CAS-SCF); LOCAL ORBITALS; QUASI-NATURAL ORBITALS; WAVEFUNCTION;

CARRIER CONCENTRATION;

EID: 2942633605     PISSN: 0167739X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.future.2003.11.021     Document Type: Article

References (27)

1. Guihéry N., Malrieu J.-P., Evangelisti A., Maynau D., Chem. Phys. Lett. 349:2001;555.
2. Maynau D., Evangelisti S., Guihéry N., Calzado C.J., Malrieu J.-P., J. Chem. Phys. 116:2002;10060.
3. Angeli C., Evangelisti S., Cimiraglia R., Maynau D., J. Chem. Phys. 117:2002;10525.
4. Angeli C., Calzado C.J., Cimiraglia R., Evangelisti S., Guihéry N., Malrieu J.-P., Maynau D., J. Comp. Meth. Sci. Engen. 3:2002;1.
5. Rossi E., Emerson A., Evangelisti S., J. Comp. Meth. Sci. Engen. 2:2002;417.
6. Boys S.F., Rev. Mod. Phys. 32:1960;2.
7. Edminston C., Ruedenberg K., Rev. Mod. Phys. 34:1963;457.
8. Pipek J., Mezey P.G., J. Chem. Phys. 90:1989;4916.
9. Hunt W.J., Hay P.J., Goddard W.A. III, J. Chem. Phys. 57:1972;738.
10. Thorsteinsson T., Cooper D.L., Gerratt J., Karadakov P.B., Raimondi M., Theor. Chim. Acta. 93:1996;343.
11. Cooper D.L., Thorsteinsson T., Gerratt J., Int. J. Quant. Chem. 65:1997;439.
12. Cooper D.L., Thorsteinsson T., Gerratt J., Adv. Quant. Chem. 32:1998;51.
13. Martinazzo R., Famulari A., Raimondi M., Bodo E., Gianturco F.A., J. Chem. Phys. 115:2001;2917.
14. Ruedenberg K., Cheung L.M., Elbert T., Int. J. Quant. Chem. 16:1979;1069.
15. Angeli C., Cimiraglia R., Persico M., Theor. Chem. Acc. 100:1998;324.
16. Angeli C., Cimiraglia R., Malrieu J.P., Chem. Phys. Lett. 317:2000;472.
17. Angeli C., Cimiraglia R., Evangelisti S., Leininger T., Malrieu J.P., J. Chem. Phys. 114:2001;10252.
18. Angeli C., Cimiraglia R., Malrieu J.P., Chem. Phys. Lett. 350:2001;297.
19. Angeli C., Cimiraglia R., Theor. Chem. Acc. 105:2001;259.
20. L. Brillouin, Actualités scientifiques et Industrielles 71 (1933) L. Brillouin, Actualités scientifiques et Industrielles 159 (1934).
21. L. Brillouin, Actualités scientifiques et Industrielles 71 (1933) L. Brillouin, Actualités scientifiques et Industrielles 159 (1934).
22. Levy B., Berthier G., Int. J. Quant. Chem. 2:1968;307.
23. Grein F., Banerjee A., Int. J. Quant. Chem. Symp. 9:1975;147.
24. J.-V. Pitarch-Ruiz, S. Evangelisti, D. Maynau, Int. J. Quant. Chem., in press.
25. Pitarch-Ruiz J.-V., Evangelisti S., Maynau D., Chem. Phys. Lett. 372:2003;22.
26. Widmark P.-O., Malmqvist P.-Å., Roos B.O., Theor. Chim. Acta. 77:1990;291.
27. T. Leininger, C. Angeli, S. Evangelisti, R. Cimiraglia, D. Maynau, Chem. Phys. Lett., in press.