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[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.
Classification: 16.10.

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.

Solution method:
A double logarithmic mesh is generated to accurately represent the wave function at either of the two centres.

Running time:
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.