Test environment running 7.6.6

Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

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

Thumbnail Image

Date

2014-09-07

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

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.

Description

Keywords

Citation

URI

https://dspace-test.anu.edu.au/handle/1885/733719321

Collections

DevOps Pure Testing

Source

Journal of Chemical Physics

Type

Article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1063/1.4894185

Restricted until

DSpace software copyright © 2002-2026 LYRASIS