On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms

Theoretical Chemistry Accounts

Volumn 99, Issue 1, 1998, Pages 68-70

  Rayon V M ^a   Sordo, J A ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Basis set superposition error; Boys Bernardi counterpoise algorithm; Fragment relaxation

Indexed keywords

EID: 21944440060     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050305     Document Type: Letter

References (13)

1. Boys SF, Bernardi F (1970) Mol Phys 19: 553
2. Liu B, McLean AD (1973) J Chem Phys 59: 4557
3. For recent reviews, see: (a) Chalasinski G, Szczesniak MM (1994) Chem Rev 94: 1723
4. van Duijneveldt FB, van Duijneveldt-van de Rijdt JGCM, van Lenthe JH (1994) Chem Rev 94: 1873
5. Emsley J, Hoyte OPA, Overill RE (1978) J Am Chem Soc 100: 3303
6. Xantheas SS (1996) J Chem Phys 104: 8821
7. Sordo JA (1997) J Chem Phys 106: 6204
8. Rayón VM, Sordo JA (1997) J Phys Chem 101: 7414
9. Szabo A, Ostlund NS (1982) Modern quantum chemistry: Introduction to advanced electronic structure theory. Macmillan, New York, Chap. 6
10. Dunning TH Jr (1970) J Chem Phys 53: 2823
11. Huzinaga S (1965) J Chem Phys 42: 1293
12. Sordo JA, Chin S, Sordo TL (1988) Theor Chim Acta 74: 101
13. Sordo JA, Sordo TL, Fernández GM, Gomperts R, Chin S, Clementi E (1989) J Chem Phys 90: 6361