ePubs
The open archive for STFC research publications
Home
About ePubs
Content Policies
News
Help
Privacy/Cookies
Suggest an Enhancement
Contact ePubs
Full Record Details
Persistent URL
http://purl.org/net/epubs/work/36689
Record Status
Checked
Record Id
36689
Title
The GAMESS-UK electronic structure package: algorithms, developments and applications
Contributors
MF Guest (CCLRC Daresbury Lab.)
,
IJ Bush
,
HJJ van Dam
,
P Sherwood (CCLRC Daresbury Lab.)
,
JMH Thomas
,
JH van Lenthe (Utrecht U.)
,
RWA Havenith (Utrecht U.)
,
J Kendrick (Bradford U.)
Abstract
A description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms. The availability of a wide variety of correlation methods provides the necessary functionality to tackle a number of chemically important tasks, ranging from geometry optimization and transition-state location to the treatment of solvation effects and the prediction of excited state spectra. With the availability of relativistic ECPs and the development of ZORA, such calculations may be performed on the entire Periodic Table, including the lanthanides. Emphasis is given to the DFT module, which has been extensively developed in recent years, and a number of other, novel features of the program. The parallelization strategy used in the program is outlined, and detailed speedup results are given. Applications of the code in the areas of enzyme and zeolite catalysis and in spectroscopy are described.
Organisation
CCLRC
,
CSE
,
CSE-CCG
,
CSE-HEC
Keywords
Chemistry
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Mol Phys
103, no. 6-8 (2005): 719-747.
doi:10.1080/00268970512331340592
2005
Showing record 1 of 1
Recent Additions
Browse Organisations
Browse Journals/Series
Login to add & manage publications and access information for OA publishing
Username:
Password:
Useful Links
Chadwick & RAL Libraries
SHERPA FACT
SHERPA RoMEO
SHERPA JULIET
Journal Checker Tool
Google Scholar