A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

Theoretical Chemistry Accounts

Volumn 110, Issue 4, 2003, Pages 233-253

  Aikens, Christine M ^a   Webb, Simon P ^b   Bell, Rob L ^c   Fletcher, Graham D ^d   Schmidt, Michael W ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b SAIC FREDERICK INC   (United States)

^c UNIVERSITY OF PITTSBURGH   (United States)

^d NASA AMES RESEARCH CENTER   (United States)

Author keywords

Analytic derivative; Frozen core; M ller Plesset perturbation theory

Indexed keywords

FERROCENE; SILICOCENE; SILICON DERIVATIVE; UNCLASSIFIED DRUG;

ACCELERATION; ANALYTIC METHOD; CALCULATION; DENSITY; ELECTRON; ENERGY; FREEZING; FROZEN ORBITAL RESTRICTED CLOSED SHELL SECOND ORDER PERTURBATION THEORY; FROZEN ORBITAL UNRESTRICTED OPEN SHELL SECOND ORDER PERTURBATION THEORY; MOLECULE; REVIEW; TECHNIQUE; THEORY; TIME;

EID: 0346850728     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0453-3     Document Type: Review

References (35)

1. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Int J Quantum Chem 13:225
2. (a) Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:275;
3. (b) Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:281
4. Fletcher GD, Rendell AP, Sherwood P (1997) Mol Phys 91:431
5. Nielsen IMB (1996) Chem Phys Lett 255:210
6. Rice JE, Amos RD, Handy NC, Lee TJ, Schaefer HF (1986) J Chem Phys 85:963
7. Handy NC, Amos RD, Gaw JF, Rice JE, Simandiras ED (1985) Chem Phys Lett 120:151
8. Scheiner AC, Scuseria GE, Rice JE, Lee TJ, Schaefer HF (1987) J Chem Phys 87:5361
9. Lee TJ, Allen WD, Schaefer HF (1987) J Chem Phys 87:7062
10. Rice JE, Lee TJ, Handy NC (1988) J Chem Phys 88:7011
11. Rendell AP, Lee TJ (1991) J Chem Phys 94:6219
12. Lee TJ, Rendell AP (1991) J Chem Phys 94:6229
13. Shroll RM, Edwards WD (1997) Int J Quantum Chem 63:1037
14. Baeck KK, Watts JD, Bartlett RJ (1997) J Chem Phys 107:3853
15. Lee TJ, Racine SC, Rice JE, Rendell AP (1995) Mol Phys 85:561
16. Webb SP, Fletcher GD, Gordon MS (1997) In: Webb SP PhD dissertation. Iowa State University
17. Schmidt MW, Baldridge KK, Boatz JA, Jensen JH, Koseki S, Matsunaga N, Gordon MS, Nguyen KA, Su S, Windus TL, Elbert ST, Montgomery J, Dupuis M (1993) J Comput Chem 14:1347
18. Yamaguchi Y, Osamura O, Goddard JD, Schaefer HF III (1994) A new dimension to quantum mechanics. Analytical derivative methods in ab initio molecular electronic structure theory. Oxford University Press, Oxford
19. Salter EA, Trucks GW, Fitzgerald G, Bartlett RJ (1987) Chem Phys Lett 141:61
20. Handy NC, Schaefer HF III (1984) J Chem Phys 81:5031
21. Head-Gordon M (1999) Mol Phys 96:673
22. (a) Gordon MS (1976) Chem Phys Lett 44:507;
23. (b) Del Bene JE, Ditchfield R, Pople JA (1971) J Chem Phys 55:2236
24. Dupuis M, Chin S, Marquez A (1994) In: Mali GL (ed) Relativistic and electron correlation effects in molecules and solids. Plenum, New York, p 315
25. Baxter SG, Cowley AH, Lasch JG, Lattman M, Sharum WP, Stewart CA (1982) J Am Chem Soc 104:4064
26. Glidewell C (1985) J Organomet Chem 286:289
27. Jutzi P, Holtmann U, Kanne D, Krueger C, Blom R, Gleiter R, Hyla-Kryspin I (1989) Chem Ber 122:1629
28. Lee TJ, Rice JE (1989) J Am Chem Soc 111:2011
29. Wrackmeyer B, Sebald A, Merwin LH (1991) Magn Reson Chem 29:260
30. Timofeeva TV, Lii J-H, Allinger NL (1995) J Am Chem Soc 117:7452
31. Jutzi P, Burford N (1999) Chem Rev 99:969
32. Schoeller WW, Friedrich O, Sundermann A, Rozhenko A (1999) Organometallics 18:2099
33. Schoeller WW, Friedrich O, Sundermann A, Rozhenko A (1999) Organometallics 18:3554
34. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72:650
35. McLean AD, Chandler GS (1980) J Chem Phys 72:5639