Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction. Convergence with size and composition of the secondary basis

Computers and Chemistry

Volumn 24, Issue 3-4, 2000, Pages 295-301

  Lee, Michael S ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Atomic orbitals; Basis sets; Self consistent field calculations

Indexed keywords

EID: 0008324083     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(99)00086-8     Document Type: Article

References (21)

1. Benedict, W.S., Gailar, N., Plyler, E.K., 1956. J. Chem. Phys. 24, 1139.
2. Davidson, E.R., Chakravorty, S.J., 1994. Chem. Phys. Lett. 217, 48.
3. Dunning, T.H. Jr, 1989. J. Chem. Phys. 90, 1007.
4. Ermler, W.C., Kern, C.W., 1974. J. Chem. Phys. 61, 3860.
5. Famulari, A., Raimondi, M., Sironi, M., Gianinetti, E., 1998. Chem. Phys. 232, 275.
6. Goedecker, S., 1999. Rev. Mod. Phys. 71, 1085.
7. Halkier, A., Koch, H., Jorgensen, P., Christiansen, O., Beck Nielsen, I.M., Helgaker, T., 1997. Theor. Chem. Ace. 97, 150.
8. Head-Gordon, M., Pople, J.A., 1988. J. Phys. Chem. 92, 3063.
9. Head-Gordon, M., Pople, J.A., 1993. J. Phys. Chem. 97, 1147.
10. Hehre, W.J., Radom, L., Schleyer, P.V.R., Pople, J.A., 1986. Ab Initio Molecular Orbital Theory. Wiley, New York.
11. Kendall, R.A., Dunning, T.H., Harrison, R.J., 1992. J. Chem. Phys. 96, 6796.
12. Klopper, W., Luthi, H.P., 1999. Mol. Phys. 96, 559.
13. Knowles, P.J., Andrews, J.S., Amos, R.D., Handy, N.C., Pople, J.A., 1991. Chem. Phys. Lett. 186, 130.
14. Kohn, W., Becke, A.D., Parr, R.G., 1996. J. Phys. Chem. 100, 12974.
15. Lee, M.S., Head-Gordon, M., 1997. J. Chem. Phys. 107, 9085.
16. Lee M.S., Head-Gordon M., 1999 (in preparation).
17. Reed, A.E., Curtiss, L.A., Weinhold, F., 1988. Chem. Rev. 88, 899.
18. Schutz, M, Brdarksi, S., Widmark, P.-O., Lindh, R., Karlstrom, G., 1997. J. Chem. Phys. 107, 4597.
19. Szabo, A., Ostlund, N.S., 1989. Modern quantum chemistry. In: An Introduction to Advanced Electronic Structure Theory. Dover, New York.
20. White, C.A., Kong, J., Maurice, D.R., et al., 1998. Q-Chem, Version 1.2. Q-Chem, Pittsburgh, PA.
21. Woon D.E., Dunning T.H. Jr., 1994. J. Chem. Phys. 100, 2975.