A new table-direct configuration interaction method for the evaluation of Hamiltonian matrix elements in a basis of linear combinations of spin-adapted functions
作者： Stefan Krebs , Robert J. Buenker
DOI: 10.1063/1.470544
关键词: Configuration interaction 、 Applied mathematics 、 Dimension (vector space) 、 Basis (linear algebra) 、 Wave function 、 Mathematics 、 Linear combination 、 Hamiltonian matrix 、 Computational chemistry 、 Iterative method 、 Basis function
摘要: A new table‐direct CI (TDCI) scheme based on the table method for direct computation of Hamiltonian matrix elements whose basis functions are linear combinations spin‐adapted ψα is presented, in which explicit calculation and storage H {ψα} avoided. Two algorithms provided element evaluation; (i) within iterative Davidson diagonalization procedure (ii) individualized configuration selection Buenker Peyerimhoff, as included MRD‐CI program these authors. The algorithm employed to compute equilibrium structural parameters lowest X 2A1 A 2B2 states NO2, solving secular equations dimension 190 000 (384 000 determinants, 32 000 configurations), well Te value corresponding transition.
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sci-hub.se 参考文章(30)
P.N. Bartlett, Studies in physical and theoretical chemistry Journal of Electroanalytical Chemistry and Interfacial Electrochemistry. ,vol. 256, pp. 235- ,(1988) , 10.1016/0022-0728(88)85024-1
Charles W. Bauschlicher, Stephen R. Langhoff, Peter R. Taylor, Accurate quantum chemical calculations Advances in Chemical Physics. ,vol. 77, pp. 103- 161 ,(2007) , 10.1002/9780470141267.CH3
Per E. M. Siegbahn, Generalizations of the direct CI method based on the graphical unitary group approach. I. Single replacements from a complete CI root function of any spin, first order wave functions Journal of Chemical Physics. ,vol. 70, pp. 5391- 5397 ,(1979) , 10.1063/1.437473
Robert J. Buenker, Robin A. Phillips, Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells Journal of Molecular Structure-theochem. ,vol. 123, pp. 291- 300 ,(1985) , 10.1016/0166-1280(85)80172-X
R.J. Harrison, N.C. Handy, Full CI calculations on BH, H2O, NH3, and HF Chemical Physics Letters. ,vol. 95, pp. 386- 391 ,(1983) , 10.1016/0009-2614(83)80579-X
Ernest R. Davidson, The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Journal of Computational Physics. ,vol. 17, pp. 87- 94 ,(1975) , 10.1016/0021-9991(75)90065-0
Annik Bunge, None, Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C The Journal of Chemical Physics. ,vol. 53, pp. 20- 28 ,(1970) , 10.1063/1.1673766
Stefano Evangelisti, Jean-Pierre Daudey, Jean-Paul Malrieu, Convergence of an improved CIPSI algorithm principles and practice of constraint programming. ,vol. 75, pp. 91- 102 ,(1983) , 10.1016/0301-0104(83)85011-3
Gregory D. Gillispie, Ahsan U. Khan, A. C. Wahl, R. P. Hosteny, M. Krauss, The electronic structure of nitrogen dioxide. I. Multiconfiguration self‐consistent‐field calculation of the low‐lying electronic states Journal of Chemical Physics. ,vol. 63, pp. 3425- 3444 ,(1975) , 10.1063/1.431780
Rosa Caballol, Jean-Paul Malrieu, Direct selected configuration interaction using a hole-particle formalism Chemical Physics Letters. ,vol. 188, pp. 543- 549 ,(1992) , 10.1016/0009-2614(92)80863-7