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Direct CI method in restricted configuration spaces

✍ Scribed by Panin, A. I.; Sizova, O. V.

Book ID
102648581
Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
506 KB
Volume
17
Category
Article
ISSN
0192-8651

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✦ Synopsis

A configuration interaction (CI) method in restricted CI (RCI) space obtained by imposin inequality-type restrictions on the occupancies of groups of molecular orbitals ? MOs) was studied. The direct CI approach in such space was analyzed, and some recommendations concerning practical implementation of the RCI method are given. The corresponding program has been written in FORTRAN 77 for an IBM 486 DX personal computer and has been used for electronic structure calculations on transition metal complexes using a valence MO basis with the INDO approximation.

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Correction vector method for exact dynam
Correction vector method for exact dynamic NLO coefficients in restricted configuration space
✍ S. Ramasesha; Z. Shuai; J.L. BrΓ©das πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 388 KB

The correction vector technique for obtaining dynamic nonlinear optical (NLO) coefficients is extended to semi-empirical CI schemes. The technique is established by comparison with full sums over states (SOS) computations on a small system. Comparison of the results of a truncated SOS method and the