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Conference Paper: Benchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI

TitleBenchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI
Authors
Chan, GKYang, JSharma, S
Issue Date2014
PublisherAmerican Chemical Society.
Citation
The 248th National Meeting of the American-Chemical-Society (ACS), San Francisco, CA, 10-14 August 2014. In Abstracts of Papers of the American Chemical Society, 2014, v. 248, Abstract no. 67-COMP How to Cite?
AbstractMore than 30 years ago Nicholas Handy introduced the determinant full configuration interaction algorithm which provided the first exact benchmark calculations on molecules in small basis sets. Here I will discuss how advances in arbitrary-order, explicit, and local correlation methods now allow 'exact calculations' without basis set error both on the ground- and excited states of small molecules as well as molecular crystals.
Persistent Identifierhttp://hdl.handle.net/10722/231080
ISSN
0065-7727
ISI Accession Number ID
WOS:000349165104309

 

DC FieldValueLanguage
dc.contributor.authorChan, GK-
dc.contributor.authorYang, J-
dc.contributor.authorSharma, S-
dc.date.accessioned2016-09-02T03:51:28Z-
dc.date.available2016-09-02T03:51:28Z-
dc.date.issued2014-
dc.identifier.citationThe 248th National Meeting of the American-Chemical-Society (ACS), San Francisco, CA, 10-14 August 2014. In Abstracts of Papers of the American Chemical Society, 2014, v. 248, Abstract no. 67-COMP-
dc.identifier.issn0065-7727-
dc.identifier.urihttp://hdl.handle.net/10722/231080-
dc.description.abstractMore than 30 years ago Nicholas Handy introduced the determinant full configuration interaction algorithm which provided the first exact benchmark calculations on molecules in small basis sets. Here I will discuss how advances in arbitrary-order, explicit, and local correlation methods now allow 'exact calculations' without basis set error both on the ground- and excited states of small molecules as well as molecular crystals.-
dc.languageeng-
dc.publisherAmerican Chemical Society.-
dc.relation.ispartofAbstracts of Papers of the American Chemical Society-
dc.titleBenchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI-
dc.typeConference_Paper-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.volume248-
dc.identifier.spageAbstract no. 67-
dc.identifier.epageAbstract no. 67-
dc.identifier.isiWOS:000349165104309-
dc.publisher.placeUS-
dc.identifier.issnl0065-7727-

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