Spinor optimization for a relativistic spin-dependent CASSCF program

Theoretical Chemistry Accounts

Volumn 97, Issue 1-4, 1997, Pages 125-135

  Fleig, Timo ^a   Marian, Christel M ^a   Olsen, Jeppe ^b  

^a UNIVERSITY OF BONN   (Germany)

^b LUND UNIVERSITY   (Sweden)

Author keywords

Complete active space SCF theory; Relativistic two component quantum chemical methods; Spin dependent one particle bases; Spin orbit coupling

Indexed keywords

EID: 0031285821     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050245     Document Type: Article

References (24)

1. Jensen HJAa, Dyall KG, Saue T, Fægri K (1996) J Chem Phys 104:4083
2. Dyall KG (1994) In: Malli GL (ed) Relativistic and electron correlation effects in molecules and solids. Plenum Press, New York, p 17, vol. 318
3. Saue T (1995) Principles and applications of relativistic molecular calculations. Dissertation, University of Oslo, paper I
4. Visscher L, Visser O, Aerts PJC, Merenga H, Nieuwpoort WC (1994) Comp Phys Comm 81:120
5. Sucher J (1980) Phys Rev A 22:348
6. Almlöf JE, Fægri K Jr, Grelland HH (1985) Chem Phys Lett 114:53
7. Hess BA (1986) Phys Rev A 33:3742
8. Jansen G, Hess BA (1989) Z Phys D 13:363
9. Samzow R, Hess BA (1991) Chem Phys Lett 184:491
10. Fleig T, Marian CM (1994) Chem Phys Lett 222:267
11. Hess BA, Marian CM, Wahlaren U, Gropen O (1996) Chem Phys Lett 251:365
12. Streater RF, Wightman AS (1964) PCT, spin statistics, and all that . . . . Benjamin, New York, pp 142-146
13. Rösch N (1983) Chem Phys 80:1
14. Hafner P (1980) J Phys B 13:3297
15. Saue T (1995) Principles and applications of relativistic molecular calculations. Dissertation, University of Oslo, paper II (submitted to Chem Phys Lett)
16. Visscher L, Saue T, Nieuwpoort WC, Fægri K, Gropen O (1993) J Chem Phys 99:6704
17. Aucar GA, Jensen HJAa, Oddershede J (1995) Chem Phys Lett 232:47
18. Dyall KG (1995) Introduction to relativistic quantum chemistry. A course for graduate students. University of Odense, Denmark, 6-9 June
19. Shepherd R (1987) In: Lawley KP (ed) Ab initio methods in quantum chemistry. II. Wiley, p.63
20. Eade RHA, Robb MA (1981) Chem Phys Lett 83:362
21. Dalgaard E, Jørgensen P (1978) J Chem Phys 69:3833
22. Hinze J (1973) J Chem Phys 59:6424
23. Visscher L (1996) Chem Phys Lett 253:20
24. Koster GF, Dimmock JO, Wheeler RG, Statz H (1963) Properties of the thirty-two point groups. M.I.T. Press, Cambridge, Mass, pp 35-36