Molecular gradients for semiempirical CI wavefunctions with floating occupation molecular orbitals

Chemical Physics Letters

Volumn 325, Issue 1-3, 2000, Pages 79-85

  Granucci, Giovanni ^a   Toniolo, Alessandro ^b  

^a UNIVERSITY OF PISA   (Italy)

^b UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002639455     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(00)00691-6     Document Type: Article

References (30)

1. Y. Yamaguchi, Y. Osamura, J.D. Goddard, H.F. Schaefer III, A new dimension in quantum chemistry: analytic derivative methods in ab initio molecular electronic structure theory, Oxford Univ. Press, New York, 1994.
2. Slater J., Mann J.B., Wilson T.M., Wood J.H. Phys. Rev. 194:1969;672.
3. King H.F., Stanton R.E. J. Chem. Phys. 50:1969;3789.
4. Brandi H.S., de Matos M.M., Ferreira R. Chem. Phys. Lett. 73:1980;597.
5. Harris J. Int. J. Quantum Chem.: Quantum Chem. Symposium. 13:1979;189.
6. Pederson M.R., Jackson K.A. Phys. Rev. B. 43:1991;7312.
7. Rösch N., Sandl P., Görling A., Knappe P. Int. J. Quantum Chem.: Quantum Chem. Symposium. 22:1988;275.
8. Yamamoto Y., Fujivara T. Phys. Rev. B. 46:1992;13596.
9. Dunlap B.I., Mei W.N. J. Chem. Phys. 78:1983;4997.
10. Heaton R.A., Pederson M.R., Lin C.C. J. Chem. Phys. 86:1987;258.
11. Warren R.W., Dunlap B.I. Chem. Phys. Lett. 262:1996;384.
12. Nesbet R.K. Phys. Rev. A. 56:1997;2665.
13. Averill F.W., Painter G.S. Phys. Rev. B. 46:1992;2498.
14. Wang S.G., Schwarz W.H.E. J. Chem. Phys. 105:1996;4641.
15. Alavi A., Kohanoff J., Parrinello M., Frenkel D. Phys. Rev. Lett. 73:1994;2599.
16. J.J.P. Stewart, MOPAC 2000, Fujitsu Limited, Tokio, Japan, 1999.
17. Mennucci B., Toniolo A., Cappelli C. J. Chem. Phys. 111:1999;7197.
18. Toniolo A., Persico M., Pitea D. J. Chem. Phys. 112:2000;2790.
19. Dewar M.J.S., Liotard D.A. Theochem. 65:1990;123.
20. Patchkovskii S., Thiel W. Theor. Chem. Acc. 98:1997;1.
21. Izzo R., Klessinger M. J. Comp. Chem. 21:2000;52.
22. Pople J.A., Krishnan R., Schlegel H.B., Binkley J.S. Int. J. Quantum Chem. 13:1979;225.
23. Dupuis M. J. Chem. Phys. 74:1981;5758.
24. Singh H.B., et al. J. Geophys. Res. 99:1994;1805.
25. Singh H.B., Kanakidou M., Crutzen P.J., Jacob D.J. Nature. 378:1995;50.
26. Arnold F., et al. Geophys. Res. Lett. 24:1997;57.
27. Gierczak T., Burkholder J.B., Bauerle S., Ravishankara A.R. Chem. Phys. 231:1998;229.
28. Nelson R., Pierce L. J. Mol. Spectr. 18:1965;344.
29. H. Sakurai and S. Kato, J. Mol. Struct. (THEOCHEM) 461-462 (1999) 145.
30. Benson S.W., Amano A. J. Chem. Phys. 36:1962;3464.