Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
A noniterative N 6 triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is derived using a second-order Rayleigh-Schrödinger perturbative treatment and...
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| Veröffentlicht in: | The Journal of chemical physics 2009-09, Vol.131 (11), p.114112-114112-13 |
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| Sprache: | eng |
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| container_end_page | 114112-13 |
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| container_issue | 11 |
| container_start_page | 114112 |
| container_title | The Journal of chemical physics |
| container_volume | 131 |
| creator | Manohar, Prashant U. Stanton, John F. Krylov, Anna I. |
| description | A noniterative
N
6
triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is derived using a second-order Rayleigh-Schrödinger perturbative treatment and is similar to the approach of
Stanton
and
Gauss
[
Theor. Chim. Acta
93
,
303
(
1996
)]
. In the present implementation, only the target EOM-IP states are corrected, and the reference state is described by CCSD; the method is therefore more useful for the study of the target states themselves than ionization potentials. The performance of the correction, which demonstrates the caveat above, is demonstrated by applications to singlet methylene,
BNB
−
, nitrogen, carbon monoxide, acetylene, benzene, thymine, and adenine. |
| doi_str_mv | 10.1063/1.3231133 |
| format | Article |
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N
6
triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is derived using a second-order Rayleigh-Schrödinger perturbative treatment and is similar to the approach of
Stanton
and
Gauss
[
Theor. Chim. Acta
93
,
303
(
1996
)]
. In the present implementation, only the target EOM-IP states are corrected, and the reference state is described by CCSD; the method is therefore more useful for the study of the target states themselves than ionization potentials. The performance of the correction, which demonstrates the caveat above, is demonstrated by applications to singlet methylene,
BNB
−
, nitrogen, carbon monoxide, acetylene, benzene, thymine, and adenine.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3231133</identifier><identifier>PMID: 19778105</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2009-09, Vol.131 (11), p.114112-114112-13</ispartof><rights>2009 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c339t-84c5155f2be39d2ad218566b72ff5c5df0eced469966e59f6fb10fcac454e1443</citedby><cites>FETCH-LOGICAL-c339t-84c5155f2be39d2ad218566b72ff5c5df0eced469966e59f6fb10fcac454e1443</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,795,1560,4513,27926,27927</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19778105$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Manohar, Prashant U.</creatorcontrib><creatorcontrib>Stanton, John F.</creatorcontrib><creatorcontrib>Krylov, Anna I.</creatorcontrib><title>Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>A noniterative
N
6
triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is derived using a second-order Rayleigh-Schrödinger perturbative treatment and is similar to the approach of
Stanton
and
Gauss
[
Theor. Chim. Acta
93
,
303
(
1996
)]
. In the present implementation, only the target EOM-IP states are corrected, and the reference state is described by CCSD; the method is therefore more useful for the study of the target states themselves than ionization potentials. The performance of the correction, which demonstrates the caveat above, is demonstrated by applications to singlet methylene,
BNB
−
, nitrogen, carbon monoxide, acetylene, benzene, thymine, and adenine.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp1kctu1TAQhi0EoofCghdA3iGkptjxJTGLSqgqF6lSWZR15NhjjlESn_pCaV-sr0fOSaSy6cqjmc_faPQj9JaSU0ok-0hPWc0oZewZ2lDSqqqRijxHG0JqWilJ5BF6ldJvQghtav4SHVHVNC0lYoMefkDMJfY6-z-Ac_S7ARI2IUYw2YcJuxBx3gKGm6L3jSq4agyHkQllpm1lhpIyRHyrZ4Ur0-Fjwrc-b3Hy068BsJ4stqH0c5lKn7LPZYH2-rnw92BxyjpD-oSvtxDi3Qn246wfYcqHxScHCfzV-256jV44PSR4s77H6OeXi-vzb9Xl1dfv558vK8OYylXLjaBCuLoHpmytbU1bIWXf1M4JI6wjYMByqZSUIJSTrqfEGW244EA5Z8fo_eLdxXBTIOVu9MnAMOgJQkldwzgRLa-bmfywkCaGlCK4bhf9qONdR0m3j6mj3RrTzL5braUfwT6Say4zcLYAyfjl_Kdt_yfYrQmyf7vdqKI</recordid><startdate>20090921</startdate><enddate>20090921</enddate><creator>Manohar, Prashant U.</creator><creator>Stanton, John F.</creator><creator>Krylov, Anna I.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20090921</creationdate><title>Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples</title><author>Manohar, Prashant U. ; Stanton, John F. ; Krylov, Anna I.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c339t-84c5155f2be39d2ad218566b72ff5c5df0eced469966e59f6fb10fcac454e1443</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Manohar, Prashant U.</creatorcontrib><creatorcontrib>Stanton, John F.</creatorcontrib><creatorcontrib>Krylov, Anna I.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Manohar, Prashant U.</au><au>Stanton, John F.</au><au>Krylov, Anna I.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2009-09-21</date><risdate>2009</risdate><volume>131</volume><issue>11</issue><spage>114112</spage><epage>114112-13</epage><pages>114112-114112-13</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A noniterative
N
6
triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is derived using a second-order Rayleigh-Schrödinger perturbative treatment and is similar to the approach of
Stanton
and
Gauss
[
Theor. Chim. Acta
93
,
303
(
1996
)]
. In the present implementation, only the target EOM-IP states are corrected, and the reference state is described by CCSD; the method is therefore more useful for the study of the target states themselves than ionization potentials. The performance of the correction, which demonstrates the caveat above, is demonstrated by applications to singlet methylene,
BNB
−
, nitrogen, carbon monoxide, acetylene, benzene, thymine, and adenine.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>19778105</pmid><doi>10.1063/1.3231133</doi><tpages>1</tpages></addata></record> |
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| issn | 0021-9606 1089-7690 |
| language | eng |
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| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| title | Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples |
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