Complex-scaled Hartree–Fock wave functions for the frozen core: A B spline approach
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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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)
创建时间：
2020-01-03
