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Earth, Space, and Environmental Chemistry

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density fitting

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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

351

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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

1,190

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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

248

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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

156

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