Linked Life Data

18282025

Source:http://linkedlifedata.com/resource/pubmed/id/18282025

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6
pubmed:dateCreated
2008-2-19
pubmed:abstractText
The rapid evaluation of two-center Coulomb and overlap integrals between contracted auxiliary solid harmonic Gaussian functions is examined. Integral expressions are derived from the application of Hobson's theorem and Dunlap's product and differentiation rules of the spherical tensor gradient operator. It is shown that inclusion of the primitive normalization constants greatly simplifies the calculation of contracted functions corresponding to a Gaussian multipole expansion of a diffuse charge density. Derivative expressions are presented and it is shown that chain rules are avoided by expressing the derivatives as a linear combination of auxiliary integrals involving no more than five terms. Calculation of integrals and derivatives requires the contraction of a single vector corresponding to the monopolar result and its scalar derivatives. Implementation of the method is discussed and comparison is made with a Cartesian Gaussian-based method. The current method is superior for the evaluation of both integrals and derivatives using either primitive or contracted functions.
pubmed:grant
pubmed:commentsCorrections
http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-11908501, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-15267263, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-15291602, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-15845767, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-16095348, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-16268682, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-16542062, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-16804606, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-16942230, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-17115732, http://linkedlifedata.com/resource/pubmed/commentcorrection/18282025-17299773
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
14
pubmed:volume
128
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
064104
pubmed:dateRevised
2011-8-1
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Contracted auxiliary Gaussian basis integral and derivative evaluation.
pubmed:affiliation
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't, Research Support, N.I.H., Extramural