#### An algorithm for calculating atomic D states with explicitly correlated Gaussian functions

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## Date

2011

## Authors

Sharkey, Keeper L.

Bubin, Sergiy

Adamowicz, Ludwik

## Journal Title

## Journal ISSN

## Volume Title

## Publisher

## Abstract

An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated
Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives
of the Hamiltonian and overlap matrix elements determined with respect to the Gaussian nonlinear
exponential parameters. The derivatives are used to form the energy gradient which is employed
in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D
states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than
the best previously reported result

## Description

## Keywords

Research Subject Categories::NATURAL SCIENCES::Physics, variational calculation

## Citation

Keeper L. Sharkey, Sergiy Bubin, Ludwik Adamowicz; 2011; An algorithm for calculating atomic D states with explicitly correlated Gaussian functions; THE JOURNAL OF CHEMICAL PHYSICS