Equivalent delocalized internal coordinates

Journal of Molecular Structure: THEOCHEM

Volumn 762, Issue 1-3, 2006, Pages 171-178

  Reveles, J Ulises ^a   Khanna, Shiv N ^a   Köster, Andreas M ^b  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

^b DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

Delocalized coordinates; Equivalent coordinates; Geometry optimization

Indexed keywords

EID: 33646911906     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.11.028     Document Type: Article

References (18)

1. Baker J., and Chan F. J. Comput. Chem. 17 (1996) 888
2. Pulay P., Fogarasi G., Pang F., and Boggs J.E. J. Am. Chem. Soc. 101 (1979) 2550
3. Baker J., Kessi A., and Delley B. J. Chem. Phys. 105 (1996) 192
4. Reveles J.U., and Köster A.M. J. Comput. Chem. 25 (2004) 1109
5. A.M. Köster, P. Calaminici, R. Flores-Moreno, G. Geudtner, A. Goursot, T. Heine, F. Janetzko, S. Patchkovskii, J.U. Reveles, A. Vela, D.R. Salahub, deMon, NRC, Canada, 2004. Available from: http://www.deMon-software.com.
6. Wilson E.B., Decius J.C., and Cross P.C. Molecular Vibrations (1955), McGraw-Hill, New York
7. Pulay P. Mol. Phys. 17 (1969) 197
8. Dunlap B.I., Connolly J.W.D., and Sabin J.R. J. Chem. Phys. 71 (1979) 4993
9. Mintmire J.W., and Dunlap B.I. Phys. Rev. A 25 (1982) 88
10. Köster A.M. J. Chem. Phys. 118 (2003) 9943
11. Godbout N., Salahub D.R., Andzelm J., and Wimmer E. Can. J. Phys. 70 (1992) 560
12. Hehre W.J., Stewart R.F., and Pople J.A. J. Chem. Phys. 51 (1969) 2657
13. Hehre W.J., Ditchfield R., Stewart R.F., and Pople J.A. J. Chem. Phys. 52 (1970) 2769
14. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
15. Köster A.M., Geudtner G., Gómez Z., and Calaminici P. J. Phys. Chem. A 109 (2005) 1257
16. Quintanar C., Caballero R., and Castaño V.M. Int. J. Quantum Chem. 102 (2005) 820
17. Ashcroft N.W., and Mermin N.D. Solid State Physics (1976), Holt, Rinehart and Winston, New York p. 80
18. Evjen H.M. Phys. Rev. 39 (1932) 675