Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code

Chemical Physics Letters

Volumn 348, Issue 1-2, 2001, Pages 131-138

  Civalleri, B ^a   D'Arco, Ph ^b   Orlando, R ^c   Saunders, V R ^d   Dovesi, R ^a,e  

^a UNIVERSITY OF TURIN   (Italy)

^b Laboratoire de Pétrologie   (France)

^c UNIVERSITY OF EASTERN PIEDMONT   (Italy)

^d DARESBURY LABORATORY   (United Kingdom)

^e INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001027957     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)01081-8     Document Type: Article

References (31)

1. Schlegel H.B. Adv. Chem. Phys. 687:1987;249.
2. Schlegel H.B. Geometry optimisation: 1. Encyclopedia of Computational Chemistry. 1998;Wiley, New York.
3. Terame H., Yamabe T., Imamura A. J. Chem. Phys. 81:1984;3564.
4. Sun J.-Q., Bartlett R.J. J. Chem. Phys. 104:1996;8553.
5. Jacquemin D., André J.-M., Champagne B. J. Chem. Phys. 111:1999;5324.
6. Doll K., Harrison N.M., Saunders V.R. Int. J. Quantum Chem. 82:2001;1.
7. Doll K. Comp. Phys. Comm. 137:2001;74.
8. R. Orlando, V.R. Saunders, R. Dovesi, unpublished.
9. V.R. Saunders, R. Dovesi, C. Roetti, M. Causà N.M. Harrison, R. Orlando, C.M. Zicovich-Wilson, CRYSTAL-98 User's Manual (Università di Torino, Torino, 1999).
10. Schlegel H.B. J. Comp. Chem. 3:1982;214.
11. The generalisation of the code to gradients with respect to cell parameters is in progress.
12. Baker J. J. Comp. Chem. 14:1993;1085.
13. Swaminathan S., Craven B.M., McMullan R.K. Acta Crystallogr. B. 40:1984;300.
14. Catti M., Sandrone G., Valerio G., Dovesi R. J. Phys. Chem. Solids. 57:1996;1735.
15. Catti M., Valerio G., Dovesi R., Causà M. Phys. Rev. B. 49:1994;14179.
16. Catti M., Civalleri B., Ugliengo P. J. Phys. Chem. B. 104:2000;7259.
17. Civalleri B., Zicovich-Wilson C.M., Ugliengo P., Saunders V.R., Dovesi R. Chem. Phys. Lett. 292:1998;394.
18. Zicovich-Wilson C., Dovesi R. J. Phys. Chem. 102:1998;1411.
19. Ugliengo P., Civalleri B., Zicovich-Wilson C.M., Dovesi R. Chem. Phys. Lett. 318:2000;247.
20. Teunissen E.H., Jansen A.P.J., van Santen R.A., Orlando R., Dovesi R. J. Chem. Phys. 101:1994;5865.
21. Damin A., Dovesi R., Zecchina A., Ugliengo P. Surf. Sci. 479:2001;255.
22. Orlando R., Azavant P., Towler M.D., Dovesi R., Roetti C. J. Phys.: Cond. Matter. 8:1996;1123.
23. Casassa S., Ugliengo P., Pisani C. J. Chem. Phys. 106:1997;8030.
24. Dovesi R., Causà M., Orlando R., Roetti C., Saunders V.R. J. Chem. Phys. 92:1990;7402.
25. Notes on the starting geometry and the CRYSTAL input decks can be found at the CRYSTAL home page: http://www.ch.unito.it/ifm/teorica/supplement/index.html.
26. Schlegel H.B. Theor. Chim. Acta. 66:1984;333.
27. Fisher T.H., Almlöf J. J. Phys. Chem. 96:1992;9768.
28. Lindh R., Bernhardsson A., Karlström G., Malmqvist P.-Å Chem. Phys. Lett. 241:1995;423.
29. Peng C., Ayala P.Y., Schlegel H.B., Frisch M.J. J. Comp. Chem. 17:1996;49.
30. Kudin K.N., Scuseria G., Schlegel H.B. J. Chem. Phys. 114:2001;2919.
31. Andzelm J., King-Smith R.D., Fitzgerald G. Chem. Phys. Lett. 335:2001;321.