Original scientific paper

Spin Adapted Reduced Hamiltonians in a Non-Orrhogonal Basis Set Representation

P. R. Surjan ; Eotvos« University, Dept. Theoretical Chemistry, H-1518 Budapest 112, POB 32, Hungary
C. Valdemoro ; Instituta de Ciencia de Materiales, Serrano 123, 28006 Madrid, Spain

Abstract

The formalism of spin-adepted reduced Hamiltonians has been formulated so far on the assumption that the underlying orbital space is orthonormalized. In this paper, the formalism is generalized to the non-orthogonal case, which may be important if the basis set of atomic orbitals is used or when studying intermolecular interactions.

Keywords

Hrčak ID:

176554

URI

https://hrcak.srce.hr/176554

Publication date:

1.2.1995.

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