Optimized virtual orbital space (OVOS) in coupled-cluster calculations

Molecular Physics

Volumn 108, Issue 21-23, 2010, Pages 3105-3112

  Adamowicz, Ludwik ^a,b  

^a UNIVERSITY OF ARIZONA   (United States)

^b The University of Arizona   (United States)

Author keywords

active orbital space; couple cluster method

Indexed keywords

ACTIVE ORBITALS; COUPLE-CLUSTER; COUPLED-CLUSTER CALCULATIONS; OPTIMIZED VIRTUAL ORBITAL SPACES; RESEARCH GROUPS; RESTRICTED HARTREE-FOCK; SELF-CONSISTENT FIELD; ZERO-ORDER WAVE;

OPTIMIZATION; QUANTUM THEORY;

MOLECULAR PHYSICS;

EID: 78649628588     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.520752     Document Type: Conference Paper

References (32)

1. L. Adamowicz and R.J. Bartlett, J. Chem. Phys. 86, 6314 (1987).
2. L. Adamowicz, R.J. Bartlett and A.J. Sadlej, J. Chem. Phys. 88, 5749 (1988).
3. L. Adamowicz, Chem. Phys. Lett. 161, 73 (1989).
4. L. Adamowicz and C.I. Frum, Chem. Phys. Lett. 157, 496 (1989).
5. A. Leś, L. Adamowicz and R.J. Bartlett, J. Phys. Chem. 93, 4001 (1989).
6. L. Adamowicz, J. Phys. Chem. 93, 1780 (1989).
7. L. Adamowicz and J. Kurtz, Chem. Phys. Lett. 162, 342 (1989).
8. L. Adamowicz, J. Comp. Chem. 10, 928 (1989).
9. L. Adamowicz, J. Chem. Phys. 94, 1241 (1991).
10. L. Adamowicz, J. Chem. Phys. 93, 6685 (1990).
11. A. Leś and L. Adamowicz, Chem. Phys. Lett. 183, 483 (1991).
12. L. Adamowicz, Int. J. Quantum Chem. Symp. 25, 71 (1991).
13. A. Hylleraas, Z. Phys. 54, 347 (1929).
14. E. Dalgaard and P. Jö rgensen, J. Chem. Phys. 69, 3833 (1978);
15. E. Dalgaard, Chem. Phys. Lett. 65, 559 (1979).
16. R. Shepard and J. Simons, Int. J. Quantum Chem. Symp. 14, 211 (1980);
17. B.H. Lengsfie1d, J. Chem. Phys. 73, 382 (1980);
18. H.-J. Werner, ibid. 73, 3342 (1980).
19. G.D. Purvis and R.J. Bartlett, J. Chem. Phys. 75, 1284 (1981).
20. T.H. Dunning Jr, J. Chem. Phys. 53, 2823 (1970).
21. D.E. Bernhold, D.H. Magers and R.J. Bartlett, J. Chem. Phys. 89, 3612 (1988).
22. S. Yang, K.J. Taylor, M.J. Crayraft, J. Conceicao, C.L. Pettiette, D. Cheshnovsky and R.E. Smalley, Chem. Phys. Lett. 144, 431 (1988).
23. P. Dedikova, L. Demovic, M. Pitonak, P. Neogrady and M. Urban, Chem. Phys. Lett. 481, 107 (2009).
24. M. Sulka, M. Pitonak, P. Neogrady and M. Urban, Int. J. Quantum Chem. 108, 2159 (2008).
25. P. Dedikova, M. Pitonak, P. Neogrady, I. Cernusak and M. Urban, J. Phys. Chem. A 112, 7115 (2008).
26. M. Pitonak, F. Holka, P. Neogrady and M. Urban, J. Mol. Struc. (THEOCHEM) 768, 79 (2006).
27. M. Pitonak, P. Neogrady, V. Kello and M. Urban, Mol. Phys. 104, 2277 (2006).
28. F. Aquilante, L. De Vico, N. Ferre, G. Ghigo, P.A. Malmqvist, P. Neogrady, T.B. Pedersen, M. Pitonak, M. Reiher, B.O. Roos, L. Serrano- Andres, M. Urban, V. Veryazov and R. Lindh, J. Comp. Chem. 31, 224 (2010).
29. A.G. Taube and R.J. Bartlett, Collect. Czech Chem. Commun. 70, 837 (2005).
30. A.G. Taube and R.J. Bartlett, J. Chem. Phys. 128, 164101 (2008).
31. F. Aquilante, T.K. Todorova, L. Gagliardi, T.B. Pedersen and B. Roos, J. Chem. Phys. 131, 034113 (2009).
32. C. Sosa, J. Geertsen, G.W. Trucks, R.J. Bartlett and J.A. Franz, Chem. Phys. Lett. 159, 148 (1989).