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[Licence| Download | New Version Template] abyc_v1_0.gz(8 Kbytes)
Manuscript Title: Field and field gradient integrals based on gaussian type orbitals.
Authors: O. Matsuoka
Program title: FGRAD
Catalogue identifier: ABYC_v1_0
Distribution 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).

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.