On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis
A new computer program for post-processing analysis of quantum-chemical electron densities is described. The code can work with Slater- and Gaussian-type basis functions of arbitrary angular momentum. It has been applied to explore the basis-set dependence of the electron density and its Laplacian i...
Gespeichert in:
| Veröffentlicht in: | Journal of computational chemistry 2009-07, Vol.30 (9), p.1379-1391 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1391 |
|---|---|
| container_issue | 9 |
| container_start_page | 1379 |
| container_title | Journal of computational chemistry |
| container_volume | 30 |
| creator | Volkov, Anatoliy Koritsanszky, Tibor Chodkiewicz, Michal King, Harry F |
| description | A new computer program for post-processing analysis of quantum-chemical electron densities is described. The code can work with Slater- and Gaussian-type basis functions of arbitrary angular momentum. It has been applied to explore the basis-set dependence of the electron density and its Laplacian in terms of local and integrated topological properties. Our analysis, including Gaussian/Slater basis sets up to sextuple/quadruple-zeta order, shows that these properties considerably depend on the choice of type and number of primitives utilized in the wavefunction expansion. Basis sets with high angular momentum (l = 5 or l = 6) are necessary to achieve convergence for local properties of the density and the Laplacian. In agreement with previous studies, atomic charges defined within Bader's Quantum Theory of Atoms in Molecules appear to be much more basis-set dependent than the Hirshfeld's stockholder charges. The former ones converge only at the quadruple-zeta/higher level with Gaussian/Slater functions. |
| doi_str_mv | 10.1002/jcc.21160 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_67202348</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>67202348</sourcerecordid><originalsourceid>FETCH-LOGICAL-c4120-67af938840d0d6ce1458413085cb079b4d5b8a94f5399c3bdb635852ae3f2bec3</originalsourceid><addsrcrecordid>eNp1kcFu1DAURSMEokNhwQ-AxQKJRdpnO3ESdlXEFNCICpUKdpbjvLQeEie1HZX5Fz4WD5mChMTKC593fJ9vkjyncEIB2OlW6xNGqYAHyYpCJdKqLL49TFZAK5aWIqdHyRPvtwDAc5E9To5oBZxmNFslPy8sCTdIGuWNTz0G0uKEtkWrkYwd6UeteqJsS4wNeO1UwJZgjzq40UbWehN2ZHLjhC4Y9G_J2TT1Rqtg4n0UKGLxjuhxmOaAbk9GyUC60ZHbWdkwD6m-wcHsn7nXKav6XczzNHnUqd7js8N5nFyt332p36ebi_MP9dkm1RllkIpCdRUvywxaaIVGmuVlRjmUuW6gqJqszZtSVVmX86rSvGkbwfMyZwp5xxrU_Dh5vXhjutsZfZCD8Rr7XlkcZy9FwYDxrIzgq3_A7Ti7mNZLxhiPXbA99GaBtBu9d9jJyZlBuZ2kIPd9ydiX_N1XZF8chHMzYPuXPBQUgdMFuDM97v5vkh_r-l6ZLhPGB_zxZ0K573EPXuTy66dzCZ9hna_rS7mJ_MuF79Qo1bUzXl5dMoj_RwUTjAL_BXnTuVU</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>222300228</pqid></control><display><type>article</type><title>On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis</title><source>MEDLINE</source><source>Access via Wiley Online Library</source><creator>Volkov, Anatoliy ; Koritsanszky, Tibor ; Chodkiewicz, Michal ; King, Harry F</creator><creatorcontrib>Volkov, Anatoliy ; Koritsanszky, Tibor ; Chodkiewicz, Michal ; King, Harry F</creatorcontrib><description>A new computer program for post-processing analysis of quantum-chemical electron densities is described. The code can work with Slater- and Gaussian-type basis functions of arbitrary angular momentum. It has been applied to explore the basis-set dependence of the electron density and its Laplacian in terms of local and integrated topological properties. Our analysis, including Gaussian/Slater basis sets up to sextuple/quadruple-zeta order, shows that these properties considerably depend on the choice of type and number of primitives utilized in the wavefunction expansion. Basis sets with high angular momentum (l = 5 or l = 6) are necessary to achieve convergence for local properties of the density and the Laplacian. In agreement with previous studies, atomic charges defined within Bader's Quantum Theory of Atoms in Molecules appear to be much more basis-set dependent than the Hirshfeld's stockholder charges. The former ones converge only at the quadruple-zeta/higher level with Gaussian/Slater functions.</description><identifier>ISSN: 0192-8651</identifier><identifier>EISSN: 1096-987X</identifier><identifier>DOI: 10.1002/jcc.21160</identifier><identifier>PMID: 19031414</identifier><identifier>CODEN: JCCHDD</identifier><language>eng</language><publisher>Hoboken: Wiley Subscription Services, Inc., A Wiley Company</publisher><subject>atomic charges ; Atoms & subatomic particles ; bond critical points ; Computer Simulation ; Density ; electron density ; Electrons ; Gaussian basis set ; Laplace transforms ; Laplacian ; Models, Chemical ; Normal distribution ; QTAM ; Quantum Theory ; Slater basis set ; Software ; topological analysis ; Wavelet transforms</subject><ispartof>Journal of computational chemistry, 2009-07, Vol.30 (9), p.1379-1391</ispartof><rights>Copyright © 2008 Wiley Periodicals, Inc.</rights><rights>(c) 2008 Wiley Periodicals, Inc.</rights><rights>Copyright John Wiley and Sons, Limited Jul 15, 2009</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4120-67af938840d0d6ce1458413085cb079b4d5b8a94f5399c3bdb635852ae3f2bec3</citedby><cites>FETCH-LOGICAL-c4120-67af938840d0d6ce1458413085cb079b4d5b8a94f5399c3bdb635852ae3f2bec3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjcc.21160$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjcc.21160$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>315,781,785,1418,27926,27927,45576,45577</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19031414$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Volkov, Anatoliy</creatorcontrib><creatorcontrib>Koritsanszky, Tibor</creatorcontrib><creatorcontrib>Chodkiewicz, Michal</creatorcontrib><creatorcontrib>King, Harry F</creatorcontrib><title>On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis</title><title>Journal of computational chemistry</title><addtitle>J. Comput. Chem</addtitle><description>A new computer program for post-processing analysis of quantum-chemical electron densities is described. The code can work with Slater- and Gaussian-type basis functions of arbitrary angular momentum. It has been applied to explore the basis-set dependence of the electron density and its Laplacian in terms of local and integrated topological properties. Our analysis, including Gaussian/Slater basis sets up to sextuple/quadruple-zeta order, shows that these properties considerably depend on the choice of type and number of primitives utilized in the wavefunction expansion. Basis sets with high angular momentum (l = 5 or l = 6) are necessary to achieve convergence for local properties of the density and the Laplacian. In agreement with previous studies, atomic charges defined within Bader's Quantum Theory of Atoms in Molecules appear to be much more basis-set dependent than the Hirshfeld's stockholder charges. The former ones converge only at the quadruple-zeta/higher level with Gaussian/Slater functions.</description><subject>atomic charges</subject><subject>Atoms & subatomic particles</subject><subject>bond critical points</subject><subject>Computer Simulation</subject><subject>Density</subject><subject>electron density</subject><subject>Electrons</subject><subject>Gaussian basis set</subject><subject>Laplace transforms</subject><subject>Laplacian</subject><subject>Models, Chemical</subject><subject>Normal distribution</subject><subject>QTAM</subject><subject>Quantum Theory</subject><subject>Slater basis set</subject><subject>Software</subject><subject>topological analysis</subject><subject>Wavelet transforms</subject><issn>0192-8651</issn><issn>1096-987X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp1kcFu1DAURSMEokNhwQ-AxQKJRdpnO3ESdlXEFNCICpUKdpbjvLQeEie1HZX5Fz4WD5mChMTKC593fJ9vkjyncEIB2OlW6xNGqYAHyYpCJdKqLL49TFZAK5aWIqdHyRPvtwDAc5E9To5oBZxmNFslPy8sCTdIGuWNTz0G0uKEtkWrkYwd6UeteqJsS4wNeO1UwJZgjzq40UbWehN2ZHLjhC4Y9G_J2TT1Rqtg4n0UKGLxjuhxmOaAbk9GyUC60ZHbWdkwD6m-wcHsn7nXKav6XczzNHnUqd7js8N5nFyt332p36ebi_MP9dkm1RllkIpCdRUvywxaaIVGmuVlRjmUuW6gqJqszZtSVVmX86rSvGkbwfMyZwp5xxrU_Dh5vXhjutsZfZCD8Rr7XlkcZy9FwYDxrIzgq3_A7Ti7mNZLxhiPXbA99GaBtBu9d9jJyZlBuZ2kIPd9ydiX_N1XZF8chHMzYPuXPBQUgdMFuDM97v5vkh_r-l6ZLhPGB_zxZ0K573EPXuTy66dzCZ9hna_rS7mJ_MuF79Qo1bUzXl5dMoj_RwUTjAL_BXnTuVU</recordid><startdate>20090715</startdate><enddate>20090715</enddate><creator>Volkov, Anatoliy</creator><creator>Koritsanszky, Tibor</creator><creator>Chodkiewicz, Michal</creator><creator>King, Harry F</creator><general>Wiley Subscription Services, Inc., A Wiley Company</general><general>Wiley Subscription Services, Inc</general><scope>FBQ</scope><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>JQ2</scope><scope>7X8</scope></search><sort><creationdate>20090715</creationdate><title>On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis</title><author>Volkov, Anatoliy ; Koritsanszky, Tibor ; Chodkiewicz, Michal ; King, Harry F</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4120-67af938840d0d6ce1458413085cb079b4d5b8a94f5399c3bdb635852ae3f2bec3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>atomic charges</topic><topic>Atoms & subatomic particles</topic><topic>bond critical points</topic><topic>Computer Simulation</topic><topic>Density</topic><topic>electron density</topic><topic>Electrons</topic><topic>Gaussian basis set</topic><topic>Laplace transforms</topic><topic>Laplacian</topic><topic>Models, Chemical</topic><topic>Normal distribution</topic><topic>QTAM</topic><topic>Quantum Theory</topic><topic>Slater basis set</topic><topic>Software</topic><topic>topological analysis</topic><topic>Wavelet transforms</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Volkov, Anatoliy</creatorcontrib><creatorcontrib>Koritsanszky, Tibor</creatorcontrib><creatorcontrib>Chodkiewicz, Michal</creatorcontrib><creatorcontrib>King, Harry F</creatorcontrib><collection>AGRIS</collection><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Computer Science Collection</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of computational chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Volkov, Anatoliy</au><au>Koritsanszky, Tibor</au><au>Chodkiewicz, Michal</au><au>King, Harry F</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis</atitle><jtitle>Journal of computational chemistry</jtitle><addtitle>J. Comput. Chem</addtitle><date>2009-07-15</date><risdate>2009</risdate><volume>30</volume><issue>9</issue><spage>1379</spage><epage>1391</epage><pages>1379-1391</pages><issn>0192-8651</issn><eissn>1096-987X</eissn><coden>JCCHDD</coden><abstract>A new computer program for post-processing analysis of quantum-chemical electron densities is described. The code can work with Slater- and Gaussian-type basis functions of arbitrary angular momentum. It has been applied to explore the basis-set dependence of the electron density and its Laplacian in terms of local and integrated topological properties. Our analysis, including Gaussian/Slater basis sets up to sextuple/quadruple-zeta order, shows that these properties considerably depend on the choice of type and number of primitives utilized in the wavefunction expansion. Basis sets with high angular momentum (l = 5 or l = 6) are necessary to achieve convergence for local properties of the density and the Laplacian. In agreement with previous studies, atomic charges defined within Bader's Quantum Theory of Atoms in Molecules appear to be much more basis-set dependent than the Hirshfeld's stockholder charges. The former ones converge only at the quadruple-zeta/higher level with Gaussian/Slater functions.</abstract><cop>Hoboken</cop><pub>Wiley Subscription Services, Inc., A Wiley Company</pub><pmid>19031414</pmid><doi>10.1002/jcc.21160</doi><tpages>13</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0192-8651 |
| ispartof | Journal of computational chemistry, 2009-07, Vol.30 (9), p.1379-1391 |
| issn | 0192-8651 1096-987X |
| language | eng |
| recordid | cdi_proquest_miscellaneous_67202348 |
| source | MEDLINE; Access via Wiley Online Library |
| subjects | atomic charges Atoms & subatomic particles bond critical points Computer Simulation Density electron density Electrons Gaussian basis set Laplace transforms Laplacian Models, Chemical Normal distribution QTAM Quantum Theory Slater basis set Software topological analysis Wavelet transforms |
| title | On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-18T08%3A52%3A01IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=On%20the%20basis-set%20dependence%20of%20local%20and%20integrated%20electron%20density%20properties:%20Application%20of%20a%20new%20computer%20program%20for%20quantum-chemical%20density%20analysis&rft.jtitle=Journal%20of%20computational%20chemistry&rft.au=Volkov,%20Anatoliy&rft.date=2009-07-15&rft.volume=30&rft.issue=9&rft.spage=1379&rft.epage=1391&rft.pages=1379-1391&rft.issn=0192-8651&rft.eissn=1096-987X&rft.coden=JCCHDD&rft_id=info:doi/10.1002/jcc.21160&rft_dat=%3Cproquest_cross%3E67202348%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=222300228&rft_id=info:pmid/19031414&rfr_iscdi=true |