A new algorithm to handle finite nuclear mass effects in electronic calculations: the ISOTOPE program

Cristina P Gonçalves; José R Mohallem

doi:10.1002/jcc.20093

A new algorithm to handle finite nuclear mass effects in electronic calculations: the ISOTOPE program

J Comput Chem. 2004 Nov 15;25(14):1736-9. doi: 10.1002/jcc.20093.

Authors

Cristina P Gonçalves¹, José R Mohallem

Affiliation

¹ Laboratório de Atomos e Moléculas Especiais, Departamento de Física, ICEx, Universidade Federal de Minas Gerais, P.O. Box 702, 30123-970 Belo Horizonte, MG, Brasil.

PMID: 15362130
DOI: 10.1002/jcc.20093

Abstract

We report the development of a simple algorithm to modify quantum chemistry codes based on the LCAO procedure, to account for the isotope problem in electronic structure calculations. No extra computations are required compared to standard Born-Oppenheimer calculations. An upgrade of the Gamess package called ISOTOPE is presented, and its applicability is demonstrated in some examples.