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Manuscript Title: Two centre overlap integrals of numerical wavefunctions. | ||

Authors: R.P. Gupta, Rashmi-Rekha, S. Pal | ||

Program title: TCOI | ||

Catalogue identifier: ACEF_v1_0Distribution 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. |

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