Complex-scaled Hartree–Fock wave functions for the frozen core: A B spline approach

We present the construction of the complex scaled valence one-electron orbital wave function in the Hartree–Fock approximation with a frozen core in terms of B splines. The theoretical method is discussed, and instructions for use of the accompanying computer program, which also calculates complex s...

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Bibliographic Details
Published in:Computer physics communications 2003-03, Vol.151 (1), p.47-59
Main Authors: Nikolopoulos, L.A.A., Madsen, L.B.
Format: Article
Language:English
Online Access:Get full text
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Summary:We present the construction of the complex scaled valence one-electron orbital wave function in the Hartree–Fock approximation with a frozen core in terms of B splines. The theoretical method is discussed, and instructions for use of the accompanying computer program, which also calculates complex scaled energies as well as conventional non-complex scaled wave functions and energies, are given. The programs are written in standard FORTRAN 77. They use the NAG library and the publicly available libraries SLATEC, LAPACK and BLAS.
ISSN:0010-4655
1879-2944
DOI:10.1016/S0010-4655(02)00682-3