Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum

Tennesse Joyce; Kálmán Varga

doi:10.1063/1.4948708

Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum

J Chem Phys. 2016 May 14;144(18):184106. doi: 10.1063/1.4948708.

Authors

Tennesse Joyce¹, Kálmán Varga¹

Affiliation

¹ Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.

PMID: 27179470
DOI: 10.1063/1.4948708

Abstract

A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.