On the incremental evaluation of BSSE-free interaction energies

Chemical Physics

Volumn 365, Issue 1-2, 2009, Pages 38-43

  Walczak, Katarzyna ^a   Friedrich, Joachim ^a   Dolg, Michael ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

Basis set superposition error (BSSE); Counterpoise (CP) correction; Incremental scheme; Intermolecular interactions

Indexed keywords

EID: 70350734313     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.09.018     Document Type: Article

References (39)

1. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
2. Wells B.H., and Wilson S. Chem. Phys. Lett. 101 (1983) 429
3. Valiron P., and Mayer I. Chem. Phys. Lett. 275 (1997) 46
4. White J.C., and Davidson E.R. J. Chem. Phys. 93 (1990) 8029
5. Mayer I. Int. J. Quant. Chem. 23 (1983) 341
6. Mayer I., and Valiron P. J. Chem. Phys. 109 (1998) 3360
7. Hamza A., Vibók A., Halász G.J., and Mayer I. J. Mol. Struct.: Theochem. 501 (2000) 427
8. Nagata T., and Iwata S. J. Chem. Phys. 120 (2004) 3555
9. Iwata S., and Nagata T. Theor. Chem. Acc. 117 (2007) 137
10. Khaliullin R.Z., Head-Gordon M., and Bell A.T. J. Chem. Phys. 124 (2006) 204105
11. Gianinetti E., Raimondi M., and Tornaghi E. Int. J. Quant. Chem. 60 (1996) 157
12. Saebo S., Tong W., and Pulay P. J. Chem. Phys. 98 (1993) 2170
13. Schütz M., Rauhut G., and Werner H.-J. J. Phys. Chem. A 102 (1998) 5997
14. Jeziorski B., Moszynski R., and Szalewicz K. Chem. Rev. (Washington, DC) 94 (1994) 1887
15. Lotrich V.F., and Szalewicz K. J. Chem. Phys. 106 (1997) 9688
16. Moszynski R., Wormer P.E.S., Jeziorski B., and van der Avoird A. J. Chem. Phys. 103 (1995) 8058
17. Moszynski R., Wormer P.E.S., Jeziorski B., and van der Avoird A. J. Chem. Phys. 107 (1997) 672
18. Wang Y., and Paulus B. Chem. Phys. Lett. 441 (2007) 187
19. Nesbet R.K. Adv. Chem. Phys. 14 (1969) 1
20. Stoll H. Phys. Rev. B 46 (1992) 6700
21. Halkier A., Helgaker T., Jørgenson P., Klopper W., Koch H., Olsen J., and Wilson A.K. Chem. Phys. Lett. 286 (1998) 243
22. Aziz R.A., and Slaman M.J. J. Chem. Phys. 94 (1991) 8047
23. Weigend F., and Häser M. Theor. Chem. Acc. 97 (1997) 331
24. Weigend F., Häser M., Patzelt H., and Ahlrichs R. Chem. Phys. Lett. 294 (1998) 143
25. R. Ahlrichs, M. Bär, H.-P. Baron, R. Bauernschmitt, S. Böcker, M. Ehrig, K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, H. Horn, C. Huber, U. Huniar, C. Kölmel, M. Kollwitz, C. Ochsenfeld, H.Öhm, A. Schäfer, U. Schneider, O. Treutler, M. von Arnim, F. Weigend, P. Weis, H. Weiss, Turbomole 5.10, Institut für Physikal. Chemie, Universität Karlsruhe, Kaiserstr. 12, D-76128 Karlsruhe.
26. Hampel C., Peterson K.A., and Werner H.-J. Chem. Phys. Lett. 190 (1992) 1
27. Deegan M.J.O., and Knowles P.J. Chem. Phys. Lett. 227 (1994) 321
28. H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, et al., MOLPRO, a package of ab initio programs designed by H.-J. Werner and P.J. Knowles version 2006, Tech. Bericht, University of Birmingham (2006).
29. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
30. Woon D., and Dunning Jr. T.H. J. Chem. Phys. 98 (1993) 1358
31. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 2975
32. Friedrich J., Hanrath M., and Dolg M. J. Chem. Phys. 126 (2007) 154110
33. Friedrich J., and Dolg M. J. Chem. Theor. Comput. 5 (2009) 287
34. Foster J.M., and Boys S.F. Rev. Mod. Phys. 32 (1960) 300
35. Boys S.F. Quantum theory of atoms. In: Löwdin P.-O. (Ed). Molecules and the Solid State (1966), Academic Press, New York
36. van Duijneveldt F.B., van Duijneveldt-van de Rijdt J.G.C.M., and van Lenthe J.H. Chem. Rev. 94 (1994) 1873
37. Shukla A., Dolg M., Fulde P., and Stoll H. Phys. Rev. B 60 (1999) 5211
38. Stoll H., Paulus B., and Fulde P. J. Chem. Phys. 123 (2005) 144108
39. Friedrich J., Hanrath M., and Dolg M. J. Phys. Chem. A 111 (2007) 9830