General subroutines for the calculation of atomic and molecular two-centre integrals
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Hansen, J.P. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 1990
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/b5rjrd469w |
Daftar Isi:
- 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)