Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions

Theoretical Chemistry Accounts

Volumn 97, Issue 1-4, 1997, Pages 88-95

  Chaban, Galina ^a   Schmidt, Michael W ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

GVB; MCSCF; Open shell; Optimization of orbitals; SCF

Indexed keywords

EID: 0031285817     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050241     Document Type: Article

References (38)

1. Roothaan CCJ (1951) Rev Mod Phys 23: 69
2. a) Pulay P (1980) Chem Phys Lett 73: 393;
3. b) Pulay P (1982) J Comp Chem 3: 556;
4. c) Hamilton TP, Pulay P (1986) J Chem Phys 84: 5728;
5. d) Sellers H (1991) Chem Phys Lett 180: 461;
6. e) Sellers H (1993) Int J Quantum Chem 45: 31
7. Muller RP, Langlois J-M, Ringnalda M, Friesner RA, Goddard III, WA (1994) J Chem Phys 100: 1226
8. a) Ionova, IV, Carter, EA (1995) J Chem Phys 102: 1251;
9. b) Ionova IV, Carter EA (1996) J Comput Chem 17: 1836
10. Thouless DJ (1960) Nucl Phys 21: 225
11. a) Brown TH, Taylor RL (1965) J Phys Chem 69: 2316;
12. b) Brown TH (1968) J Chem Phys 49: 2291
13. Wessel WR (1967) J Chem Phys 47: 3253
14. Douady J, Ellinger Y, Subra R, Levy B (1980) J Chem Phys 72: 1452
15. a) Bacskay GB (1981) Chem Phys 61: 385;
16. b) Bacskay GB (1982) Chem Phys 65: 383
17. Head-Gordon M, Pople JA (1988) J Phys Chem 92: 3063
18. Sano T, I'Haya YJ (1991) J Chem Phys 95: 6607
19. Fischer TH. Almlöf JE (1992) J Phys Chem 96: 9768
20. Shepard R (1993) Theor Chim Acta 84: 343
21. Hutter J, Parinello M, Vogel S (1994) J Chem Phys 101: 3862
22. Rendell AP (1994) Chem Phys Lett 229: 204
23. Wong AT, Harrison RJ (1995) J Comput Chem 16: 1291
24. Schmidt MW, Baldridge KK, Boats JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen. KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14: 1347
25. Fletcher R (1980) Practical methods of optimization, vol. 1. Wiley, New York
26. Roothaan CCJ (1960) Rev Mod Phys 32: 179
27. Bobrowicz FW, Goddard III, WA (1977) In: Schaefer III, HF (ed) Modern theoretical chemistry: methods of electronic structure theory, vol. 3. Plenum. New York, p 79
28. Yaffe LG, Goddard III, WA (1976) Phys Rev A 13: 1682
29. Levy B, Berthier G (1969) Int J Quantum Chem 2: 307; erratum: Int J Quantum Chem (1969) 3: 247
30. Ruedenberg K, Cheung LM, Elbert ST (1979) Int J Quantum Chem 16: 1069
31. Roos BO (1980) Int J Quantum Chem S14: 175
32. Dalgaard E, Jørgensen P (1978) J Chem Phys 69: 3833
33. Siegbahn P, Heiberg A, Roos B, Levy B (1980) Physica Scripta 21: 323
34. Shepard R (1987) Adv Chem Phys 69: 63
35. Meier U, Staemmler V (1989) Theor Chim Acta 76: 95
36. Dupuis M, Chin S, Marquez A (1994) In: Malli GL (ed) Relativistic and electron correlation effects in molecules and solids. Plenum Press, New York, p 315
37. Camp N, Nicholas R, King HF (1982) J Chem Phys 77: 3056
38. Requests for the input files used in these examples can be addressed to M. W. Schmidt by e-mail: mike@si.fi.ameslab.gov