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

Published: 1 March 2003| Version 1 | DOI: 10.17632/zz7bjwjtdw.1
Contributors:
L.A.A. Nikolopoulos,
L.B. Madsen

Description

Abstract 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 availabl... Title of program: cshf1e Catalogue Id: ADQU_v1_0 Nature of problem The need for accurate valence electron orbitals in calculating multiply excited states. Versions of this program held in the CPC repository in Mendeley Data ADQU_v1_0; cshf1e; 10.1016/S0010-4655(02)00682-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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