An efficient treatment of kinematic factors in pseudo-relativistic calculations of electronic structure

Theoretical Chemistry Accounts

Volumn 99, Issue 1, 1998, Pages 1-7

  Sjøvoll, Merethe ^a   Fagerli, Hilde ^a   Gropen, Odd ^a   Almlöf, Jan ^a   Schimmelpfennig, Bernd ^a,b   Wahlgren, Ulf ^a,b  

^a UNIVERSITY OF TROMSØ   (Norway)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

Contraction scheme; Relativistic effects; Spin orbit coupling

Indexed keywords

EID: 0032351477     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050296     Document Type: Article

References (24)

1. Sauer J (1989) Chem Rev In: Lipkowittz KB, Boyd DB (eds) 89:199
2. Almöf J, Gropen O (1996) Reviews in computational chemistry, vol 8. VCH, New York, pp 203
3. Visscher L, Saue T, Nieuport WC, Faegri K, Gropen O (1993) J Chem Phys 99:6704-6715
4. Foldy LL, Wouthuysen SA (1950) Phys Rev 78:29
5. Moss RE (1973) In: Advanced molecular quantum mechanics. Chapman and Hall, London
6. Douglas M, Kroll NM (1974) Ann Phys 82:89-155
7. Desclaux JP (1975) Comput Phys Commun 9:31
8. Cowan RO, Griffin DC (1976) J Opt Soc Am 66, 1010
9. Rakowitz F, Marian CM (1996) Chem Phys Lett 257:105
10. Wahlgren U, Sjövoll M, Fagerli H, Gropen O, Schimmelpfennig B (1997) Theor Chem Actc 97:324
11. Sucher J (1980) Phys Rev A 22:348
12. Hess BA (1986) Phys Rev A 33:3742
13. Pyykkö P (1988) Chem Rev 88:563-594
14. Saxena KMS, Malli G (1968) Can J Phys 48:1088: (1968) Can J Phys 47:2805; (1971) Int J Quantum Chem S5:619
15. Saxena KMS, Malli G (1968) Can J Phys 48:1088: (1968) Can J Phys 47:2805; (1971) Int J Quantum Chem S5:619
16. Saxena KMS, Malli G (1968) Can J Phys 48:1088: (1968) Can J Phys 47:2805; (1971) Int J Quantum Chem S5:619
17. Hess BA, Marian CM, Wahlgren U, Gropen O (1996) Chem Phys Lett 251:365
18. Schimmelpfennig B (1996) An Atomic Mean Field Integral (AMFI) program Stockholm
19. Faegri K (personal communication)
20. Rafenetti RC (1973) J Chem Phys 58:4452
21. Faegri K (personal communication)
22. Dyall K, Visscher L (1996) J Chem Phys 104:2040
23. HERMIT, a molecular integral program written by Helgaker T, Taylor PR, Ruud K, Vahtras O, Koch H, University of Oslo
24. SIRIUS a program for calculation of MCSCF wavefunctions written by Jensen HJ, Ågren H, Olsen J (1990) Motecc-g, Chapt. 8