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

44 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

Access to Document

10.1063/1.4894185

Cite this

@article{16aaf594977f41a7be3d613ad380d352,

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.",

author = "Collins, {Michael A.}",

note = "Publisher Copyright: {\textcopyright} 2014 AIP Publishing LLC.",

year = "2014",

month = sep,

day = "7",

doi = "10.1063/1.4894185",

language = "English",

volume = "141",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "9",

}

TY - JOUR

T1 - Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

AU - Collins, Michael A.

PY - 2014/9/7

Y1 - 2014/9/7

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=84907061179&partnerID=8YFLogxK

U2 - 10.1063/1.4894185

DO - 10.1063/1.4894185

M3 - Article

SN - 0021-9606

VL - 141

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 9

M1 - 094108

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this