The unrestricted natural orbital-restricted active space method: Methodology and implementation

Theoretical Chemistry Accounts

Volumn 100, Issue 1-4, 1998, Pages 12-20

  Kozlowski, Pawel M ^a,b   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

CI; Restricted active space; Unrestricted natural orbitals

Indexed keywords

EID: 0032436952     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050361     Document Type: Article

References (51)

1. Werner H-J (1987) Adv Chem Phys 69: 1;
2. (b) Shepard R ibid, 69: 63;
3. Roos BO ibid. 69: 399
4. Wolinski K, Pulay P (1989) J Chem Phys 90: 3647
5. (a) Anderson K, Malmqvist P-A. Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem 94: 5483;
6. (b) Anderson K, Malmqvist P-A, Roos BO (1992) J Chem Phys 96: 1218
7. Kozlowski PM, Davidson ER (1994) J Chem Phys 100: 3672
8. Bofill JM, Pulay P (1989) J Chem Phys 90: 3637
9. Pulay P, Hamilton T (1988) J Chem Phys 88: 4926
10. Chipman D, Liu R, Zhou X, Pulay P (1994) J Chem Phys 100: 5023
11. Pulay P, Bofill JM (1989) Chem Phys Lett 156: 501
12. Liu R, Pulay P (1992) J Comput Chem 13: 193
13. Liu R, Zhou X, Pulay P (1992) J Phys Chem 96: 5748
14. Liu R, Pulay P (1992) J Chem Phys 97: 1602
15. Liu R, Zhou X, Pulay P (1992) J Phys Chem 96: 4255
16. Fogarasi G, Liu R, Pulay P (1993) J Phys Chem 97: 4036
17. Bone RGA, Pulay P (1993) In J Quantum Chem 45: 133
18. Olsen J, Roos BO, Jorgensen P, Jensen HJAa (1988) J Chem Phys 89: 2185
19. Knowles PJ, Handy NC (1984) Chem Phys Lett 111: 315
20. Zarrabian S, Sarma CR, Paldus J (1989) Chem Phys Lett 155: 183
21. Knowles PJ Chem Phys Lett (1989) 155: 513
22. Harrison RJ, Zarrabian S (1989) Chem Phys Lett 158: 393
23. Knowles PJ, Handy NC (1989) J Chem Phys 91: 2396
24. Bauschlicher CW Jr, Langhoff SR, Taylor PR (1990) Adv Chem Phys 77: 103
25. Olsen J, Jorgensen P, Simons J (1990) Chem Phys Lett 169: 463
26. Harrison RJ (1991) J Chem Phys 94: 5021
27. Luzanov AV, Wulfov AL, Krouglov VO (1992) Chem Phys Lett 197: 614
28. Bendazzoli GL, Evangelist S (1993) J Chem Phys 98: 3141
29. Bendazzoli GL, Evangelisti S (1993) Int J Quantum Chem Symp 27: 287
30. Mitrushenkow AO (1994) Chem Phys Lett 217: 559
31. Duch W (1986) GRMS or graphical representation of model space. Springer, Berlin Heidelberg New York
32. Pulay P, Liu R (1990) J Phys Chem 94: 5548
33. Davidson ER (1975) J Comput Phys 17: 87
34. Jensen HJAa, Jorgensen P, Argen H, Olsen J (1988) J Chem Phys 88: 3834; (1998) J Chem Phys 88: 5354
35. Jensen HJAa, Jorgensen P, Argen H, Olsen J (1988) J Chem Phys 88: 3834; (1998) J Chem Phys 88: 5354
36. Kozlowski PM, Rauhut G, Pulay P (1995) J Chem Phys 103: 5650
37. Sirius is a direct, restricted-step second-order MCSCF program
38. Negri F, Zgierski MZ (1995) J Chem Phys 99: 4318
39. Dekkers HPJM, Westra SWT (1975) Mol Phys 30: 1795
40. Kozlowski PM, Zgierski MZ, Pulay P (1995) Chem Phys Lett 247: 379
41. Kozlowski PM, Jarzecki AA, Pulay P (1996) J Phys Chem 100: 7007
42. Kozlowski PM, Jarzecki AA, Pulay P, Li X-Y, Zgierski MZ (1996) J Phys Chem 100: 13985
43. Merchan M, Orti E, Roos BO (1994) Chem Phys Lett 226: 27
44. (a) Nakatsuji H, Hasegawa J, Hada M (1996) J Chem Phys 104: 2321;
45. (b) Tokita Y, Hasegawa J, Nakatsuji H (1998) J Phys Chem A 102: 1843
46. (a) Nooijen M, Bartlett RJ (1997) J Chem Phys 106: 6449;
47. (b) Gwaltney SR, Bartlett RJ (1998) J Chem Phys 108: 6790
48. Gouterman M (1978) In: Dolphin D. (ed) The porphyrins, vol III, part A. Academic Press, New York, pp 1-156
49. Merchan M. Orti E, Roos BO (1994) Chem Phys Lett 221: 136
50. Edwards L, Dolphin DH (1971) J Mol Spectrosc 38: 16
51. Foresman JB, Head-Gordon M, Pople JA, Frisch MJ (1992) J Phys Chem 96: 135