Intmol: Minimization of long range interactions as a function of intermolecular angular parameters

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Abstract

This FORTRAN IV program computes the long range intermolecular energy and its components between two polyelectronic systems and minimizes the intermolecular parameters via the simplex method.

The annalytical function of the energy is constructed from the perturbative Rayleigh-Schroödinger theory (2nd order) with the Hamiltonian interaction as a multipole expansion (till r−7).

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  • D.F. Mcintosh et al.

    QCPE

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