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145. Columbia University Molecular Properties Program
by the Columbia University Quantum Chemistry Research
Group, New York, New York 10027
The Gaussian-transform method for the integral has been
implemented in this CDC-6400 all-FORTRAN computer
program to evaluate expectation values of the type .
Here y is a many-electron, closed-shell, single-
determinant trial function constructed from molecular
orbitals (MOs) that are built from 1s, 2s, 2px, 2py,
and 2pz Slater atomic orbitals (STOs). The maximum
allowed numbers of MOs, STOs, and nuclei to which the
STOs are referred as origin are essentially open-ended,
the limits being determined by the program dimension
statements. The one-electron operator ri, which can be
located anywhere in space including one of the nuclear
centers, includes
Physically, these operators can correspond,
respectively, to certain molecular moments (including
overlap), nuclear-electron potentials, Hellman-Feynman
forces, and all nine elements of the electric-field
gradient tensor. The instructions for the use of this
program are given as COMMENTS at the beginning of the
subroutine MAIN.
FORTRAN IV (CDC 6400)
Lines of Code: 1778
Recommended Citation: Col. U. Qu. Chem. Res., QCPE 11,
145 (1969).
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