In this contribution we present a fully automated implementation of the anharmonic second order perturbative correction to the infrared absorption intensities in the Gaussian suite of programs. Several examples are discussed to show the possibilities of our program, as regards both the variety of treatable systems and eligible methods.
A fully automated implementation of VPT2 Infrared intensities
GUIDO, Ciro Achille;LIPPARINI, FILIPPO
2010-01-01
Abstract
In this contribution we present a fully automated implementation of the anharmonic second order perturbative correction to the infrared absorption intensities in the Gaussian suite of programs. Several examples are discussed to show the possibilities of our program, as regards both the variety of treatable systems and eligible methods.File in questo prodotto:
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