Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acef_v1_0.gz(12 Kbytes)|
|Manuscript Title: Two centre overlap integrals of numerical wavefunctions.|
|Authors: R.P. Gupta, Rashmi-Rekha, S. Pal|
|Program title: TCOI|
|Catalogue identifier: ACEF_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 29(1983)87|
|Programming language: Fortran.|
|Computer: CDC CYBER 73.|
|Operating system: NOS/BE, TSS.|
|RAM: 9K words|
|Word size: 60|
|Keywords: Molecular integral, Molecular orbital, Wave function, Overlap integrals, Ab-initio m-0.|
Nature of problem:
The overlap integrals between the two orbitals expressed with numerical wave functions are determined using Lowdin's technique as developed by Sharma.
A double logarithmic mesh is generated to accurately represent the wave function at either of the two centres.
The CPU time for all the test cases was ~~1 s. The average time per overlap integral can be considerably improved when computing several overlap integrals involving the same set of orbitals.
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