Molecular integrals by numerical quadrature. I. Radial integration

Theoretical Chemistry Accounts

Volumn 106, Issue 3, 2001, Pages 178-187

  Lindh, Roland ^a   Malmqvist, Per Åke ^a   Gagliardi, Laura ^b  

^a CHEMICAL CENTER   (Sweden)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

Density functional theory; Molecular orbital theory; Numerical quadrature

Indexed keywords

EID: 0035590955     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140100263     Document Type: Article

References (16)

1. Boys SF (1950) Proc Roy Soc A 200: 542
2. McMurchie LE, Davidson ER (1978) J Comput Phys 26: 218
3. Obara S, Saika A (1986) J Chem Phys 84: 3963
4. King HF, Dupuis M (1976) J Comput Phys 21: 144
5. Dupuis M, Rys J, King HF (1976) J Chem Phys 65: 111
6. Rys J, Dupuis M, King HF (1983) J Comput Chem 4: 154
7. Becke AD (1988) J Chem Phys 88: 2547
8. Murray CW, Handy NC, Laming GJ (1993) Mol Phys 78: 997
9. Treutler O, Ahlrichs R (1995) J Chem Phys 102: 346
10. Mura MM, Knowles PJ (1996) J Chem Phys 104: 9848
11. Delley B (1996) J Comput Chem 17: 1152
12. Ishikawa H, Yamamoto K, Fujima K, Iwasawa M (1999) Int J Quantum Chem 72: 509
13. Stratmann RE, Scuseria GE, Frisch MJ (1996) Chem Phys Lett 257: 213
14. Yamamto K, Fujima K, Iwasawa M (1997) J Chem Phys 108: 8769
15. Krack M, Köster AM (1998) J Chem Phys 108: 3226
16. Tozer DJ, Handy NC (1998) J Chem Phys 109: 10180