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internal coordinates

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3 results in Keywords: internal coordinates

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

864

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Coupled Anharmonic Thermochemistry from Stratified Monte-Carlo Integration

Gabriel Rath, Wassja Kopp, Kai Leonhard

Version 1 posted 24 February 2021

389

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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

812

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