Investigation of a hybrid TCSCF-DFT procedure

Theoretical Chemistry Accounts

Volumn 99, Issue 2, 1998, Pages 135-140

  Borowski, P ^a   Jordan, K D ^a   Nichols, J ^b   Nachtigall, P ^c  

^a UNIVERSITY OF PITTSBURGH   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

Author keywords

Density functional theory; Two configurational self consistent field

Indexed keywords

EID: 0032379744     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050315     Document Type: Article

References (26)

1. Shavitt I (1977) The method of configuration interaction in methods of electronic structure theory. Plenum, New York
2. Knowles PJ, Werner HJ (1988) J Chem Phys 89: 5803
3. Andersson K, Malmqvist P-Å, Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem 94: 5483
4. Andersson K, Malmqvist P-Å, Roos BO (1992) J Chem Phys 96: 1218
5. Laidig WD, Saxe P, Bartlett RJ (1987) J Chem Phys 86: 887
6. Hoffmann MR, Simons J (1988) J Chem Phys 88: 993
7. Hohenberg P, Kohn W (1964) Phys Rev B 136: 864
8. Kohn W, Sham LJ (1965) Phys Rev A 140: 1133
9. Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New York
10. Seminario JM, Politzer P (1995) Modern Density Functional Theory. A Tool for Chemistry. Elsevier, Amsterdam
11. Cramer CJ, Dulles FJ, Storer JW, Worthington SE (1994) Chem Phys Lett 218: 387
12. Cramer CJ, Smith BA (1996) J Phys Chem 100: 9964
13. Cramer CJ, Nash JJ, Squires RR (1997) A reinvestigation of singlet benzyne thermochemistry predicted by CASPT2, Coupled-cluster, and density functional calculations. Chem Phys Lett 277: 311
14. Malcolm NOJ, McDouall JJW (1996) J Phys Chem 100: 10131
15. Anchell J, Apra E, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, Deegan M, Dupuis M, Dyall K, Fann G, Fruchtl H, Gutowski M, Harrison R, Hess A, Jaffe J, Kendall R, Kobayashi R, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nichols J, Nieplocha J, Rendall A, Stave M, Straatsma T, Taylor H, Thomas G, Wolinski K, Wong A (1997) NWChem, A computational chemistry package for parallel computers, version 3.0, Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA
16. Becke AD (1988) Phys Rev A 38: 3098
17. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785
18. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56: 2257
19. Hariharan PC, Pople J (1973) A Theor Chim Acta 28: 213
20. Dill JD, Pople JA, (1975) J Chem Phys 62: 2921
21. Dunning, Jr. TH (1989) J Chem Phys 90: 1007
22. Kendall RA, Dunning, Jr. TH, Harrison RJ (1992) J Chem Phys 96: 6769
23. Veen EH van (1976) Chem Phys Lett 41: 540
24. Love DE, Jordan KD (1995) Chem Phys Lett 83: 4849
25. Serrano-Andrés L. Merchán M, Nebot-Gil I. Lindh R, Roos BO (1993) J Chem Phys 98: 3151
26. Jensen P, Bunker PR (1988) J Chem Phys 89: 1327