Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties
Douglas-Kroll-Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions ( X ZP , X = D , T, and Q, respectively) for the atoms H-Ar and DZP and TZP for K-Kr are presented. They have been determined from the corresponding nonrelativi...
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Veröffentlicht in: | The Journal of chemical physics 2009-02, Vol.130 (6), p.064108-064108-6 |
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container_title | The Journal of chemical physics |
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creator | Jorge, F. E. Canal Neto, A. Camiletti, G. G. Machado, S. F. |
description | Douglas-Kroll-Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions (
X
ZP
,
X
=
D
, T, and Q, respectively) for the atoms H-Ar and DZP and TZP for K-Kr are presented. They have been determined from the corresponding nonrelativistic basis sets generated previously by Jorge
We have recontracted the original
X
ZP
basis sets, i.e., the values of the contraction coefficients were reoptimized using the relativistic DKH Hamiltonian. The effect of DKH at the coupled-cluster level of theory on the ionization energy of some atoms and dissociation energy and geometric parameters for a sample of molecules is discussed. Our results were compared with theoretical and experimental values reported in the literature. |
doi_str_mv | 10.1063/1.3072360 |
format | Article |
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X
ZP
,
X
=
D
, T, and Q, respectively) for the atoms H-Ar and DZP and TZP for K-Kr are presented. They have been determined from the corresponding nonrelativistic basis sets generated previously by Jorge
We have recontracted the original
X
ZP
basis sets, i.e., the values of the contraction coefficients were reoptimized using the relativistic DKH Hamiltonian. The effect of DKH at the coupled-cluster level of theory on the ionization energy of some atoms and dissociation energy and geometric parameters for a sample of molecules is discussed. Our results were compared with theoretical and experimental values reported in the literature.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3072360</identifier><identifier>PMID: 19222268</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2009-02, Vol.130 (6), p.064108-064108-6</ispartof><rights>2009 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c403t-7d64370ee89a621376870cbe7b36b39e2e06fd8e47cbfb864b5baef5243d0efd3</citedby><cites>FETCH-LOGICAL-c403t-7d64370ee89a621376870cbe7b36b39e2e06fd8e47cbfb864b5baef5243d0efd3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,794,1559,4512,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19222268$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Jorge, F. E.</creatorcontrib><creatorcontrib>Canal Neto, A.</creatorcontrib><creatorcontrib>Camiletti, G. G.</creatorcontrib><creatorcontrib>Machado, S. F.</creatorcontrib><title>Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Douglas-Kroll-Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions (
X
ZP
,
X
=
D
, T, and Q, respectively) for the atoms H-Ar and DZP and TZP for K-Kr are presented. They have been determined from the corresponding nonrelativistic basis sets generated previously by Jorge
We have recontracted the original
X
ZP
basis sets, i.e., the values of the contraction coefficients were reoptimized using the relativistic DKH Hamiltonian. The effect of DKH at the coupled-cluster level of theory on the ionization energy of some atoms and dissociation energy and geometric parameters for a sample of molecules is discussed. Our results were compared with theoretical and experimental values reported in the literature.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp1kc1q3DAURkVpaSZJF3mBolWhC6dXlkeyC12EaX5KA92kayPJV8FBtqa6ciCv0SeupjMhq2gjpO9whO7H2JmAcwFKfhHnEnQtFbxhKwFtV2nVwVu2AqhF1SlQR-yY6AEAhK6b9-xIdHVZql2xv5s452RcxoFfm4VoNDO3hkbihJm4j4l_j8t9MFT9TDGE6gaJuDPBLcHkMc70lV9SHqdymO85lcQknnAXPo4lcBy9R1dc0XOKE3KT41SuzTzwKQbciRLfprjFlEekU_bOm0D44bCfsN9Xl3ebm-r21_WPzcVt5RqQudKDaqQGxLYzqhZSq1aDs6itVFZ2WCMoP7TYaGe9bVVj19agX9eNHAD9IE_Yp723PP1nQcr9NJLDEMyMcaFeqU6uG9kV8PMedCkSJfT9NpX_pqdeQL8roBf9oYDCfjxIFzvh8EIeJl6Ab3uA3Jj_D_B120s3_XM38h9BTpjZ</recordid><startdate>20090214</startdate><enddate>20090214</enddate><creator>Jorge, F. E.</creator><creator>Canal Neto, A.</creator><creator>Camiletti, G. G.</creator><creator>Machado, S. F.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20090214</creationdate><title>Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties</title><author>Jorge, F. E. ; Canal Neto, A. ; Camiletti, G. G. ; Machado, S. F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c403t-7d64370ee89a621376870cbe7b36b39e2e06fd8e47cbfb864b5baef5243d0efd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jorge, F. E.</creatorcontrib><creatorcontrib>Canal Neto, A.</creatorcontrib><creatorcontrib>Camiletti, G. G.</creatorcontrib><creatorcontrib>Machado, S. F.</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>Jorge, F. E.</au><au>Canal Neto, A.</au><au>Camiletti, G. G.</au><au>Machado, S. F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2009-02-14</date><risdate>2009</risdate><volume>130</volume><issue>6</issue><spage>064108</spage><epage>064108-6</epage><pages>064108-064108-6</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Douglas-Kroll-Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions (
X
ZP
,
X
=
D
, T, and Q, respectively) for the atoms H-Ar and DZP and TZP for K-Kr are presented. They have been determined from the corresponding nonrelativistic basis sets generated previously by Jorge
We have recontracted the original
X
ZP
basis sets, i.e., the values of the contraction coefficients were reoptimized using the relativistic DKH Hamiltonian. The effect of DKH at the coupled-cluster level of theory on the ionization energy of some atoms and dissociation energy and geometric parameters for a sample of molecules is discussed. Our results were compared with theoretical and experimental values reported in the literature.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>19222268</pmid><doi>10.1063/1.3072360</doi><tpages>1</tpages></addata></record> |
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title | Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties |
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