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Conference Paper: Benchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI
Title | Benchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI |
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Authors | |
Issue Date | 2014 |
Publisher | American 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? |
Abstract | More 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 Identifier | http://hdl.handle.net/10722/231080 |
ISSN | |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Chan, GK | - |
dc.contributor.author | Yang, J | - |
dc.contributor.author | Sharma, S | - |
dc.date.accessioned | 2016-09-02T03:51:28Z | - |
dc.date.available | 2016-09-02T03:51:28Z | - |
dc.date.issued | 2014 | - |
dc.identifier.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 | - |
dc.identifier.issn | 0065-7727 | - |
dc.identifier.uri | http://hdl.handle.net/10722/231080 | - |
dc.description.abstract | More 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.language | eng | - |
dc.publisher | American Chemical Society. | - |
dc.relation.ispartof | Abstracts of Papers of the American Chemical Society | - |
dc.title | Benchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI | - |
dc.type | Conference_Paper | - |
dc.identifier.email | Yang, J: junyang4711@gmail.com | - |
dc.identifier.authority | Yang, J=rp02186 | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.volume | 248 | - |
dc.identifier.spage | Abstract no. 67 | - |
dc.identifier.epage | Abstract no. 67 | - |
dc.identifier.isi | WOS:000349165104309 | - |
dc.publisher.place | US | - |
dc.identifier.issnl | 0065-7727 | - |