Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

Michael A. Collins

doi:10.1063/1.4894185

Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

Michael A. Collins^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

47 Citations (Scopus)

Abstract

The accuracy of energies, energy gradients, and hessians evaluated by systematic molecular fragmentation is examined for a wide range of neutral molecules, zwitterions, and ions. A protocol is established that may employ embedded charges in conjunction with fragmentation to provide accurate evaluation of minimum energy geometries and vibrational frequencies in an automated procedure.

Original language	English
Article number	094108
Journal	Journal of Chemical Physics
Volume	141
Issue number	9
DOIs	https://doi.org/10.1063/1.4894185
Publication status	Published - 7 Sept 2014

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title = "Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges",

abstract = "The accuracy of energies, energy gradients, and hessians evaluated by systematic molecular fragmentation is examined for a wide range of neutral molecules, zwitterions, and ions. A protocol is established that may employ embedded charges in conjunction with fragmentation to provide accurate evaluation of minimum energy geometries and vibrational frequencies in an automated procedure.",

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AB - The accuracy of energies, energy gradients, and hessians evaluated by systematic molecular fragmentation is examined for a wide range of neutral molecules, zwitterions, and ions. A protocol is established that may employ embedded charges in conjunction with fragmentation to provide accurate evaluation of minimum energy geometries and vibrational frequencies in an automated procedure.

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Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

Abstract

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