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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). |