SPECTROSCOPY BY AB INITIO QUANTUM CHEMISTRY
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Date
1991
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Ohio State University
Abstract
It is now possible to calculate by analytic methods first, second, third and fourth derivatives of the Self Consistent Field energy. It is also possible to calculate first and second derivatives of the MP2 energy, and the first derivative of more sophisticated methods such as Coupled Cluster theory. We give evidence to recommend that MP2 (or CC) methods should be used for the quadratic force field and SCF for the anharmonic field. We use second order perturbation theory to calculate the spectroscopic constants (with SPECTRO). Applications will be reported.
Description
Author Institution: Department of Chemistry, University of Cambridge