On the computation of excited states with MCSCF methods

Journal of Mathematical Chemistry

Volumn 44, Issue 4, 2008, Pages 967-980

  Lewin, Mathieu ^a  

^a UNIVERSITÉ DE CERGY PONTOISE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 55349126758     PISSN: 02599791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10910-008-9355-x     Document Type: Conference Paper

References (21)

1. E. Cancès, M. Defranceschi, W. Kutzelnigg, C. Le Bris, Y. Maday, Computational quantum chemistry: a primer, in Handbook of Numerical Analysis, vol. X. (Elsevier, Amsterdam, 2003), pp. 3-270
2. É. Cancès H. Galicher M. Lewin 2006 Computing electronic structures: a new multiconfiguration approach for excited states J. Comput. Phys. 212 73 98
3. R. Eade M. Robb 1981 Direct minimization in MCSCF theory The quasi-Newton method, Chem. Phys. Lett. 83 2 362 368
4. G. Friesecke 2003 The multiconfiguration equations for atoms and molecules: charge quantization and existence of solutions, Arch Rat. Mech. Anal. 169 35 71
5. J. Golab D. Yeager P. Jørgensen 1985 Multiple stationary point representation in MCSCF calculations, Chem Phys. 93 83 100
6. P. Jørgensen J. Olsen D. Yeager 1981 Generalizations of Newton-Raphson and multiplicity independent Newton-Raphson approaches in multiconfigurational Hartree-Fock theory, J Chem. Phys. 75 12 5802 5815
7. P. Jørgensen P. Swanstrøm D. Yeager 1983 Guaranteed convergence in ground state multiconfigurational self-consistent field calculations J. Chem. Phys. 78 1 347 356
8. C. Le Bris 1994 A general approach for multiconfiguration methods in quantum molecular chemistry Ann. Inst. H. Poincaré Anal. Non linéaire 11 6 441 484
9. M. Lewin 2004 Solutions of the multiconfiguration equations in quantum chemistry Arch. Ration. Mech. Anal. 171 1 83 114
10. M. McCourt J. McIver Jr 1987 On the SCF calculation of excited states: singlet states in the two-electron problem J. Comput. Chem. 8 4 454 458
11. J. Olsen P. Jørgensen D. Yeager 1982 Multiconfigurational Hartree-Fock studies of avoided curve crossing using the Newton-Raphson technique, J Chem. Phys. 76 1 527 542
12. B.O. Roos 1987 The complete active space self-consistent field method and its applications in electronic structure calculation Ab initio methods in quantum chemistry-II, Adv. Chem. Phys. 69 399 446
13. R. Shepard 1987 The multiconfiguration self-consistent field method Ab initio methods in quantum chemistry - II, Adv. Chem. Phys. 69 63 200
14. H.-J. Werner 1987 Matrix-formulated direct multiconfiguration self-consistent field and multiconfiguration reference Configuration-Interaction methods Ab initio methods in quantum chemistry-II, Adv. Chem. Phys. 69 1 62
15. H.-J. Werner P. Knowles 1985 A second order multiconfiguration SCF procedure with optimum convergence J. Chem. Phys. 82 11 5053 5063
16. H.-J. Werner W. Meyer 1981 A quadratically convergent MCSCF method for the simultaneous optimization of several states J. Chem. Phys. 74 10 5794 5801
17. D. Yeager D. Lynch J. Nichols P. Jørgensen J. Olsen 1982 Newton-Raphson approaches and generalizations in multiconfigurational self-consistent field calculations J. Phys. Chem. 86 2140 2153
18. G.M. Zhislin 1960 A study of the spectrum of the Schrödinger operator for a system of several particles, (Russian) Trudy Moskov Mat. Obšč. 9 81 120
19. G.M. Zhislin, A.G. Sigalov, The spectrum of the energy operator for atoms with fixed nuclei on subspaces corresponding to irreducible representations of the group of permutations, (Russian) Izv. Akad. Nauk SSSR Ser. Mat. 29, 835-860 (1965).
20. Transl. A.M.S. Ser. 2 91, 263-296 (English translation)
21. DALTON, a molecular electronic structure program. See http://www.kjemi.uio.no/software/dalton/dalton.html