Linked Life Data

12547436

Source:http://linkedlifedata.com/resource/pubmed/id/12547436

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2003-1-27
pubmed:abstractText
Although DFT is the unrivaled method of choice for quantum chemical studies of bioinorganic problems, little is known about its ability to predict the energetics of the low-lying electronic states of transition metal complexes. The first high-level ab initio calculations aimed at calibrating DFT vis-a-vis this issue indicate that, despite its many successes, DFT is far from infallible. In the short term, additional calibration of DFT against more elaborate ab initio methods remains an important goal for computational bioinorganic researchers. In the longer term, we are optimistic that high-level ab initio methods such as CASPT2 and CCSD(T) will be regularly used to study realistic molecules of genuine biochemical interest.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1367-5931
pubmed:author
pubmed:issnType
Print
pubmed:volume
7
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
113-24
pubmed:dateRevised
2009-8-25
pubmed:meshHeading
pubmed:year
2003
pubmed:articleTitle
High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report.
pubmed:affiliation
Department of Chemistry, Faculty of Science, University of Tromsø, N-9037 Tromsø, Norway. abhik@chem.uit.no
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, Non-P.H.S., Review, Research Support, Non-U.S. Gov't