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Manuscript Title: Field and field gradient integrals based on gaussian type orbitals. | ||

Authors: O. Matsuoka | ||

Program title: FGRAD | ||

Catalogue identifier: ABYC_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 3(1972)130 | ||

Programming language: Fortran. | ||

Computer: HITAC 5020E. | ||

Operating system: HIJOB. | ||

RAM: 10K words | ||

Word size: 32 | ||

Keywords: Quantum chemistry, Field gradient, Molecular physics, Gaussian type orbital, Combined gaussian Type orbital, Contracted gaussian Orbital, Integral. | ||

Classification: 16.10. | ||

Nature of problem:The function subprogram FGRAD with associated subroutines FGAMA and FTABL computes the field gradient integral based on combined or contracted gaussian-type orbitals (CGTO). | ||

Restrictions:The sum of the quantum numbers l, m, and n of a CGTO appearing in the integral is restricted to 0, 1, or 2 (i.e., 0<=l+m+n<=2). | ||

Unusual features:The program FGRAD should not be used before calling the subroutine FTABL. | ||

Running time:The construction of the table of F-functions requires four s. The computation of the 39 integrals over six-term CGTO's of various quantum numbers takes about two s on the HITAC 5020E. |

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