Search

Categories

Energy

(1)

Physical Chemistry

(2)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Over 3 years

(2)

Last 3 years

(1)

Keywords

internal coordinates

Authors

3 results in Keywords: internal coordinates

Coupled Anharmonic Thermochemistry from Stratified Monte-Carlo Integration

Gabriel Rath, Wassja Kopp, Kai Leonhard

Version 1 posted 24 February 2021

397

Downloads

Theoretical and Computational Chemistry

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 3 posted 06 August 2021

876

Downloads

Physical Chemistry

Sella, an open-source automation-friendly molecular saddle point optimizer

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 2 posted 27 July 2022

1,012

Downloads