Search

Categories

Earth, Space, and Environmental Chemistry

(1)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(2)

Last 3 years

(2)

Last 12 months

(1)

Keywords

density fitting

Authors

4 results in Keywords: density fitting

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

336

Downloads

Physical Chemistry

Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4 and Tinker-HP

Jorge Nochebuena, Andrew C. Simmonett, G. Andrés Cisneros

Version 1 posted 30 January 2024

136

Downloads

Theoretical and Computational Chemistry

One-Center Corrected Two-Electron Integrals in Inner Projection based Integral Evaluation

Danjo De Chavez, Roland Lindh

Version 2 posted 13 April 2023

233

Downloads

Earth, Space, and Environmental Chemistry

Using Cost-Effective Density Functional Theory (DFT) to Calculate Equilibrium Isotopic Fractionation for Reactions Involving Large Organic Molecules

Mark Iron, Jonathan Gropp

Version 1 posted 03 May 2019

1,165

Downloads