Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations

Theoretical Chemistry Accounts

Volumn 99, Issue 6, 1998, Pages 358-365

  Famulari, A ^a   Gianinetti, E ^a   Raimondi, M ^a   Sironi, M ^a   Vandoni, I ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

Basis set superposition error; Intermolecular interactions; Restricted open shell hartree fock Self consistent field for molecular interactions

Indexed keywords

EID: 0032221820     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050348     Document Type: Article

References (32)

1. Boys SF, Bernardi F (1970) Mol Phys 19:553
2. Van Duijnevelt JGC, Duijnevelt-Van de Rijdt M, van Lenthe JH (1994) Chem Rev 94:1973. See also Hobza P (1997) Accurate ab initio calculations on large van der Waals clusters, Annu Rep Prog Chem 93C:257
3. Van Duijnevelt JGC, Duijnevelt-Van de Rijdt M, van Lenthe JH (1994) Chem Rev 94:1973. See also Hobza P (1997) Accurate ab initio calculations on large van der Waals clusters, Annu Rep Prog Chem 93C:257
4. Gianinetti E, Raimondi M, Tornaghi E (1996) Int J Quantum Chem 60:157. See also Cullen JM (1991) Int J Quantum Chem Symp 25:193
5. Gianinetti E, Raimondi M, Tornaghi E (1996) Int J Quantum Chem 60:157. See also Cullen JM (1991) Int J Quantum Chem Symp 25:193
6. (a) Davis SR, Andrews L, Trindle CO (1987) J Chem Phys 86:6027;
7. (b) Fawzy WM, Fraser GT, Hougen JT, Pine AS (1990) J Chem Phys 93:2292
8. Famulari A (1997) Doctoral thesis, University of Milan
9. Guest MF, Saunders VR (1974) Mol Phys 28:819
10. van Lenthe JH, van Duijneveldt FB (1984) J Chem Phys 81:7
11. Guest MF, Kendrick J (1986) GAMESS Users Manual; SERC Daresburry Laboratory (UK), CCP1/86/1
12. Faubel M, Kohl KH, Toennies JP, Gianturco FA (1983) J Chem Phys 78:5629
13. Eichenauer D, Harten U, Toennies JP, Celli V (1987) J Chem Phys 86:3693
14. Batra IP, Bagus PS, Barker JA (1985) Phys Rev B 31:1737
15. Matías MA, Raimondi M, Tornaghi E, Cooper DL, Gerratt J (1994) Mol Phys 83:89
16. Poirier R, Kari R, Csizmadia IG (1985) Handbook of gaussian basis sets. Elsevier, Amsterdam
17. Kim KS, Kim HS, Jang JH, Kim HS, Mhin BJ, Xie Y, Schaefer HF III (1991) J Chem Phys 94:2057
18. Simon S, Duran M, Dannenberg JJ (1996) J Chem Phys 105:11024
19. Xantheas SS (1996) J Chem Phys 104:8821
20. Famulari A, Gianinetti E, Raimondi M, Sironi M (1998) Int J Quantum Chem (in press)
21. (a) Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen J, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347;
22. (b) GAMESS-US User's Guide
23. (a) Scheiner S (1991) In: Lipkowitz KB, Boyd DB (eds) Reviews in Computational Chemistry II. VCH, New York;
24. b) Scheiner S (1994) Annu Rev Phys Chem 45:23
25. (a) Raimondi M, Campion W, Karplus M (1977) Mol Phys 34:1483;
26. (b) Cooper DL, Gerratt J, Raimondi M (1987) Adv Chem Phys 69:319;
27. (c) Raimondi M, Gianinetti E (1988) J Phys Chem 99:4544
28. Famulari A, Raimondi M, Sironi M, Gianinetti (1998) Chem Phys (in press)
29. Famulari A, Raimondi M, Sironi M, Gianinetti E (1998) Chem Phys (in press)
30. Famulari A, Specchio R, Sironi M, Raimondi M (1998) J Chem Phys 108:3296
31. (a) Gianturco FA, Kumar S, Pathak SK, Raimondi M, Sironi M, Gerratt J, Cooper DL (1997) Chem Phys 215:227;
32. (b) Gianturco FA, Kumar S, Pathak SK, Raimondi M, Sironi M (1997) Chem Phys 15:239