Programs in Physics & Physical Chemistry
|[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.|
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).
The program FGRAD should not be used before calling the subroutine FTABL.
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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