Evaluation of molecular integrals over Gaussian basis functions
This paper is concerned with the efficient computation of the ubiquitous electron repulsion integral in molecular quantum mechanics. Differences and similarities in organization...
Publications
4 shownComputation of electron repulsion integrals using the rys quadrature method
Abstract Following an earlier proposal to evaluate electron repulsion integrals over Gaussian basis functions by a numerical quadrature based on a set of orthogonal polynomials ...
General atomic and molecular electronic structure system
Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging...
The intrinsic reaction coordinate and the rotational barrier in silaethylene
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe intrinsic reaction coordinate and the rotational barrier in silaethyleneMichael W. Schmidt, Mark S. Gordon, and Michel DupuisCite...
Frequent Co-Authors
Researcher Info
- h-index
- 4
- Publications
- 4
- Citations
- 21,237
- Institution
- Pacific Northwest National Laboratory
External Links
Identifiers
- ORCID
- 0000-0003-4799-3364
Impact Metrics
h-index
4
h-index: Number of publications with at least h citations each.