Abstract

GONZALEZ, Sergio A  and  REYES, Andrés. IMPLEMENTATION OF THE ANALYTICAL ENERGY GRADIENT METHOD IN THE NUCLEAR AND ELECTRONIC MOLECULAR ORBITAL THEORY. Rev.Colomb.Quim. [online]. 2009, vol.38, n.1, pp.117-125. ISSN 0120-2804.

In order to optimize the average geometries of molecular systems using the nuclear and electronic molecular orbital theory (NEMO), we have deducted the expression for calculating the analytical gradient of the energy in the Hartree-Fock theory, for any kind quantum specie. The implementation was done within the computational package APMO (Any-Particle Molecular Orbital) and in order to verify the correct implementation of the method, we have calculated the model molecules H2, HF and H2O, with numerical and analytical methods. With the use of analytical derivatives within of the OMME formalism, we will have a more efficient calculation of the nuclear-electronic structure of molecular systems with the APMO package.

Keywords : analytical energy gradient; nuclear quantum effects; Hartree-Fock; nuclear-electronic orbitals; Born-Oppenheimer approximation.

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