Multiple solutions to the single-reference CCSD equations for NiH

Journal of Chemical Theory and Computation

Volumn 6, Issue 9, 2010, Pages 2714-2720

  Mayhall, Nicholas J ^a   Raghavachari, Krishnan ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956573069     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct100321k     Document Type: Article

References (43)

1. Coester, F.; Kümmel, H. Nucl. Phys. 1960, 17, 477-485
2. Cizek, J. J. Chem. Phys. 1966, 45, 4256
3. Paldus, J.; Shavitt, I.; Cizek, J. Phys. Rev. A 1972, 5, 50
4. Zivkovic, T. P.; Monkhorst, H. J. J. Math. Phys. 1978, 19, 1007
5. Meissner, L.; Balkova, A.; Bartlett, R. J. Chem. Phys. Lett. 1993, 212, 177-184
6. Jankowski, K.; Kowalski, K.; Jankowski, P. Int. J. Quantum Chem. 1994, 50, 353-367
7. Jankowski, K.; Kowalski, K. J. Chem. Phys. 1999, 110, 3714-3729
8. Jankowski, K.; Kowalski, K. J. Chem. Phys. 1999, 110, 9345-9352
9. Jankowski, K.; Paldus, J. Int. J. Quantum Chem. 1980, 18, 1243
10. Pariser, R.; Parr, R. G. J. Chem. Phys. 1953, 21, 466
11. Pople, J. A. Trans. Faraday Soc. 1953, 49, 1375
12. Lawler, K. V.; Parkhill, J. A.; Head-Gordon, M. J. Chem. Phys. 2009, 130, 184113
13. Podeszwa, R. Chem. Phys. Lett. 2002, 365, 211-215
14. Podeszwa, R.; Stolarczyk, L. Chem. Phys. Lett. 2002, 366, 426-432
15. Podeszwa, R.; Stolarczyk, L. Z.; Jankowski, K.; Rubiniec, K. Theor. Chem. Acc. 2003, 109, 309
16. Jankowski, K.; Kowalski, K. J. Chem. Phys. 1999, 111, 2940-2951
17. Jankowski, K.; Kowalski, K.; Jankowski, P. Int. J. Quantum Chem. 1995, 53, 501-514
18. Jankowski, K.; Kowalski, K.; Jankowski, P. Chem. Phys. Lett. 1994, 222, 608-614
19. Guse, M. P.; Blint, R. J.; Kunz, A. B. Int. J. Quantum Chem. 1977, 11, 725-732
20. Bagus, P. S.; Bjorkman, C. Phys. Rev. A 1981, 23, 461
21. Walch, S. P.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1982, 86, 66-70
22. Blomberg, M. R. A.; Siegbahn, P. E. M.; Roos, B. O. Mol. Phys. 1982, 47, 127-143
23. Walch, S. P.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1983, 78, 4597
24. Rohlfing, C. M.; Hay, P. J.; Martin, R. L. J. Chem. Phys. 1986, 85, 1447-1455
25. Langhoff, S. R.; Bauschlicher, C. W., Jr. Annu. Rev. Phys. Chem. 1988, 39, 181-212
26. Marian, C. M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1989, 91, 3589-3595
27. Nelis, T.; Beaton, S. P.; Evenson, K. M.; Brown, J. M. J. Mol. Spectrosc. 1991, 148, 462-478
28. Kadavathu, S. A.; Scullman, R.; Field, R. W.; Gray, J. A.; Li, M. J. Mol. Spectrosc. 1991, 147, 448-470
29. Gray, J. A.; Li, M.; Nelis, T.; Field, R. W. J. Chem. Phys. 1991, 95, 7164
30. Pou-Amerigo, R.; Merchan, M.; Nebot-Gil, I.; Malmqvist, P.; Roos, B. O. J. Chem. Phys. 1994, 101, 4893-4902
31. Harrison, J. F. Chem. Rev. 2000, 100, 679-716
32. Zou, W.; Liu, W. J. Comput. Chem. 2007, 28, 2286-2298
33. Mayhall, N. J.; Raghavachari, K.; Redfern, P. C.; Curtiss, L. A.; Rassolov, V. J. Chem. Phys. 2008, 128, 144122
34. Goel, S.; Masunov, A. E. J. Chem. Phys. 2008, 129, 214302
35. Sonnenberg, J. L.; Schlegel, H. B.; Hratchian, H. P. In Computational Inorganic and Bioinorganic Chemistry; Solomon, E. I.; Scott, R. A.; King, R. B., Eds.; John Wiley & Sons, Ltd.: New York, 2009; Chapter Spin Contamination in Inorganic Chemistry Calculations, pp 173 - 186.
36. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062
37. Moore, C. E. Atomic Energy Levels; National Bureau of Standards (U.S.): Gaithersburg, MD, 1958; Circular No. 467, III.
38. As our focus is to address issues related to solving the CC equations in general and not necessarily matching experimentally obtained values, we have not included any relativistic corrections in our calculations. For correlated calculations, we correlate only the 3s3p3d4s electrons.
39. Huber, K.; Herzberg, G. Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules; Van Nostrand: New York, 1979; pp 464 - 465.
40. Lee, T. J.; Rendell, A. P.; Taylor, P. R. Int. J. Quantum Chem., Quant. Chem. Symp. 1989, S23, 199-207
41. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483
42. Stanton, J. F. Chem. Phys. Lett. 1997, 281, 130-134
43. Handy, N. C.; Pople, J. A.; Head-Gordon, M.; Raghavachari, K.; Trucks, G. W. Chem. Phys. Lett. 1989, 164, 185-192