The influence of orbital rotation on the energy of closed-shell wavefunctions

Molecular Physics

Volumn 112, Issue 5-6, 2014, Pages 853-862

  Limacher, Peter A ^a   Kim, Taewon D ^a   Ayers, Paul W ^a   Johnson, Paul A ^a   De Baerdemacker, Stijn ^b   Van Neck, Dimitri ^b   Bultinck, Patrick ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b GHENT UNIVERSITY   (Belgium)

Author keywords

Closed shell wavefunction; Doubly occupied configuration interaction; Orbital optimisation; Static electron correlation

Indexed keywords

MOLECULAR PHYSICS;

BOND DISSOCIATION; CLOSED SHELLS; COMPLEX COEFFICIENTS; CONFIGURATION INTERACTIONS; HYDROGEN CLUSTERS; OPTIMISATIONS; ORBITAL DEPENDENCE; ORBITAL ROTATIONS;

RESEARCH;

EID: 84895923132     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.874600     Document Type: Article

References (32)

1. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
2. F. Jensen, Introduction to Computational Chemistry (John Wiley & Sons, New York, 2007).
3. D. Cook, Mol. Phys. 30, 733 (1975).
4. D.D. Shillady, S. Cutler, L.F. Jones, and L.B. Kier, Int. J. Quantum Chem. 38, 153 (1990).
5. M. Couty and M.B. Hall, J. Phys. Chem. A 101, 6936 (1997).
6. C. Kollmar, J. Chem. Phys. 121, 11581 (2004).
7. F. Weinhold and E.B. Wilson, J. Chem. Phys. 46, 2752 (1967).
8. T.L. Allen and H. Shull, J. Phys. Chem. 66, 2281 (1962).
9. D.W. Smith and S.J. Fogel, J. Chem. Phys. 43, S91 (1965).
10. A. Veillard and E. Clementi, Theor. Chim. Acta 7, 133 (1967).
11. C. Kollmar and B.A. Heß, J. Chem. Phys. 119, 4655 (2003).
12. L. Bytautas, T.M. Henderson, C.A. Jiménez-Hoyos, J.K. Ellis, and G.E. Scuseria, J.Chem. Phys. 135, 044119 (2011).
13. P.A. Johnson, P.W Ayers, P.A. Limacher, S. De Baerdemacker, D. Van Neck, and P. Bultinck, Comput. Theor. Chem. 1003, 101 (2013).
14. P.A. Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, and P. Bultinck, J. Chem. Theory Comput. 9, 1394 (2013).
15. P.A. Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, and P. Bultinck, Phys. Chem. Chem. Phys. submitted.
16. C. Angeli, C.J. Calzado, R. Cimiraglia, S. Evangelisti, and D. Mayna, Mol. Phys. 101, 1937 (2003).
17. M. Lewin, Arch. Rational Mech. Anal. 171, 83 (2004).
18. E. Cancès, H. Galicher, and M. Lewin, J.Comput. Phys. 212, 73 (2006).
19. M. Lewin, J. Math. Chem. 44, 967 (2008).
20. J.B. Robinson and P.J.Knowles, J. Chem. Phys. 137, 054301 (2012).
21. J.K. Ellis, R.L. Martin, and G.E. Scuseria, J. Chem. Theory Comput. 9, 2857 (2013).
22. G.E. Scuseria, C.A. Jiménez-Hoyos, T.M. Henderson, K. Samanta, and J.K. Ellis, J. Chem. Phys. 135, 124108 (2011).
23. C.A. Jiménez-Hoyos, T.M. Henderson, and G.E. Scuseria, J. Chem. Theory Comput. 7, 2667 (2011).
24. P.-O. Löwdin and I. Mayer, Adv. Quantum Chem. 24, 79 (1992).
25. J.L. Stuber and J. Paldus, in FundamentalWorld of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin, edited by P. Löwdin, E. Brändas, and E. Kryachko (Kluwer Academic Publishers,Dordrecht, 2003), Vol. 1, pp. 67-139.
26. P.-O. Widmark, P.-A. Malmqvist, and B.O. Roos, Theor. Chim. Acta 77, 291 (1990).
27. DALTON, a molecular electronic structure program, Release 2.0 (2005). .
28. A. Szabo and N.S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Macmillan, New York, 1982).
29. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys.Rev. A 47, 2738 (1993).
30. K. Kowalski and K. Jankowski, Phys. Rev. Lett. 81, 1195 (1998).
31. E. Neuscamman, CoRR arXiv:1308.5297 (2013).
32. J. Paldus, M. Takahashi, and R.W.H. Cho, Phys. Rev. B30, 4267 (1984).