Search

Categories

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Over 3 years

(2)

Last 3 years

(1)

Keywords

electron repulsion integrals

Authors

3 results in Keywords: electron repulsion integrals

Theoretical and Computational Chemistry

Molint 1.0: An Application Programming Interface Framework for the Computation of Molecular Integrals and Their First Derivatives for the Density-Fitted Methods

Version 1 posted 25 August 2020

393

Downloads

Theoretical and Computational Chemistry

Ab Initio Effective One-Electron Potential Operators:Applications for Charge-Transfer Energy in Effective Fragment Potentials

Bartosz Blasiak, Joanna D. Bednarska, Marta Chołuj, Robert Góra, Wojciech Bartkowiak

Version 1 posted 16 November 2020

364

Downloads

Theoretical and Computational Chemistry

Efficient and Scalable Electrostatics via Spherical Grids and Treecode Summation

Andrew Simmonett, Bernard Brooks, Thomas Darden

Version 1 posted 02 September 2022

347

Downloads

1

Citations