General subroutines for the calculation of atomic and molecular two-centre integrals
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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Abstract
The Fourier transform method for calculation of atomic and molecular two-centre integrals is programmed in Fortran, using algebraic manipulation techniques. The subroutines can be directly included numerical codes and provide efficient and general methods for the calculation of two-centre integrals for any quantum numbers or geometry.
Title of program: ALAIN
Catalogue Id: ABLY_v1_0
Nature of problem
Calculation of two-centre overlap and coupling elements for atomic and molecular purposes based on the Fourier transform method.
Versions of this program held in the CPC repository in Mendeley Data
ABLY_v1_0; ALAIN; 10.1016/0010-4655(90)90147-S
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-12-22
