Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: Spectroscopic tests of recently developed functionals

Chemical Physics Letters

Volumn 324, Issue 1-3, 2000, Pages 206-212

  Wright, Nicholas J ^a,b   Benny Gerber, R ^a,b   Tozer, David J ^c  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000607791     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(00)00597-2     Document Type: Article

References (26)

1. Wright N.J., Gerber R.B. J. Chem. Phys. 112:2000;2598.
2. Chaban G.M., Jung J.O., Gerber R.B. J. Chem. Phys. 111:1999;1823.
3. Becke A.D. Phys. Rev. A. 38:1988;3098.
4. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
5. Becke A.D. J. Chem. Phys. 98:1993;5648.
6. Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. J. Chem. Phys. 98:1994;11623.
7. Hamprecht F.A., Cohen A.J., Tozer D.J., Handy N.C. J. Chem. Phys. 109:1998;6264.
8. Schmider H.L., Becke A.D. J. Chem. Phys. 108:1998;9624.
9. Becke A.D. J. Chem. Phys. 107:1997;8554.
10. Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A. J. Chem. Phys. 106:1997;1063.
11. Jung J.O., Gerber R.B. J. Chem. Phys. 105:1996;10682.
12. CADPAC: The Cambridge Analytic Derivatives Package Issue 6.5, Cambridge 1995. A suite of quantum chemistry programs developed by R.D. Amos et al.
13. Kendall R., Dunning T.H. Jr., Harrison R. J. Chem. Phys. 96:1992;6769.
14. Dunning T. Jr. J. Chem. Phys. 90:1989;1007.
15. Woon D., Dunning T.H. Jr. J. Chem. Phys. 98:1993;1358.
16. Dunning T.H. Jr. J. Chem. Phys. 55:1971;716.
17. Choi J.H., Kuwata K.T., Cao Y.B., Okumura M. J. Phys. Chem. A. 102:1997;503.
18. Ayotte P., Weddle G.H., Kim J., Johnson M.A. J. Am. Chem. Soc. 120:1998;12361.
19. Huang Z.S., Miller R.E. J. Chem. Phys. 91:1989;6613.
20. Fredin L., Nelander B., Ribbegard G. J. Chem. Phys. 66:1977;3870.
21. Dyke T.R., Mack K.M., Muenter J.S. J. Chem. Phys. 66:1977;498.
22. Boese A.D., Doltsinis N.L., Handy N.C., Sprik M. J. Chem. Phys. 112:2000;1670.
23. Benedict W.S., Gailar N., Pyler E.K. J. Chem. Phys. 24:1956;1139.
24. Redington R.L. J. Mol. Spectrosc. 65:1977;171.
25. Meyer R., Ha T.K., Frei H., Günthard H.H. Chem. Phys. 9:1975;393.
26. Berney C.B., Redington R.L., Lin K.C. J. Chem. Phys. 53:1970;1713.