Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88
In this work, four-component prolapse-free Gaussian-type functions (GTFs) suitable for molecular calculations were generated for elements from Tl (Z=81) up to No (Z=102). In order to obtain compact, stable, and reliable basis sets, the absolute values of the energy difference between the Dirac–Fock–...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 2008-09, Vol.129 (10) |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 10 |
| container_start_page | |
| container_title | The Journal of chemical physics |
| container_volume | 129 |
| creator | de Macedo, Luiz Guilherme M. Angelotti, Wagner F. D. Sambrano, Julio R. de Souza, Aguinaldo R. |
| description | In this work, four-component prolapse-free Gaussian-type functions (GTFs) suitable for molecular calculations were generated for elements from Tl (Z=81) up to No (Z=102). In order to obtain compact, stable, and reliable basis sets, the absolute values of the energy difference between the Dirac–Fock–Roothan (DFR) total energy E(DFR) and the corresponding numerical values E(NDF) obtained by Visscher and Dyall [At. Data Nucl. Data Tables67, 207 (1997)] are at millihartree order of magnitude and prolapse to be smaller than (or close to) 1mH. The resulting GTFs are the most compact explicit prolapse-free basis sets for these elements. |
| doi_str_mv | 10.1063/1.2976155 |
| format | Article |
| fullrecord | <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_2976155</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1063_1_2976155</sourcerecordid><originalsourceid>FETCH-LOGICAL-c1095-2ff98c4da6a338e2784ccf816566f3e3fc14746ea25b70985cc114ed70b859ae3</originalsourceid><addsrcrecordid>eNot0M1KAzEUQOEgCtbqwjfI1sXUeyeTP3dSbBUKgtb1cJtJMDK2JXcqdOc7-IY-SRG7Oruz-IS4RpggGHWLk9pbg1qfiBGC85U1Hk7FCKDGyhsw5-KC-QMA0NbNSLzOdn2_lyX2NOSvzEMOcls2PW05VqnEKOe0Y860livizJLjwHdy-R4lhSGvcxdZ0rqTy97h7_fPCzl3Kc4S9Ryvjh2Lt9nDcvpYLZ7nT9P7RRUQvK7qlLwLTUeGlHKxtq4JITk02pikokoBG9uYSLVeWfBOh4DYxM7CymlPUY3Fzf83lA1ziandlvxJZd8itH8aLbZHDXUA8M5R1g</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><source>Alma/SFX Local Collection</source><creator>de Macedo, Luiz Guilherme M. ; Angelotti, Wagner F. D. ; Sambrano, Julio R. ; de Souza, Aguinaldo R.</creator><creatorcontrib>de Macedo, Luiz Guilherme M. ; Angelotti, Wagner F. D. ; Sambrano, Julio R. ; de Souza, Aguinaldo R.</creatorcontrib><description>In this work, four-component prolapse-free Gaussian-type functions (GTFs) suitable for molecular calculations were generated for elements from Tl (Z=81) up to No (Z=102). In order to obtain compact, stable, and reliable basis sets, the absolute values of the energy difference between the Dirac–Fock–Roothan (DFR) total energy E(DFR) and the corresponding numerical values E(NDF) obtained by Visscher and Dyall [At. Data Nucl. Data Tables67, 207 (1997)] are at millihartree order of magnitude and prolapse to be smaller than (or close to) 1mH. The resulting GTFs are the most compact explicit prolapse-free basis sets for these elements.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2976155</identifier><language>eng</language><ispartof>The Journal of chemical physics, 2008-09, Vol.129 (10)</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c1095-2ff98c4da6a338e2784ccf816566f3e3fc14746ea25b70985cc114ed70b859ae3</citedby><cites>FETCH-LOGICAL-c1095-2ff98c4da6a338e2784ccf816566f3e3fc14746ea25b70985cc114ed70b859ae3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>de Macedo, Luiz Guilherme M.</creatorcontrib><creatorcontrib>Angelotti, Wagner F. D.</creatorcontrib><creatorcontrib>Sambrano, Julio R.</creatorcontrib><creatorcontrib>de Souza, Aguinaldo R.</creatorcontrib><title>Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88</title><title>The Journal of chemical physics</title><description>In this work, four-component prolapse-free Gaussian-type functions (GTFs) suitable for molecular calculations were generated for elements from Tl (Z=81) up to No (Z=102). In order to obtain compact, stable, and reliable basis sets, the absolute values of the energy difference between the Dirac–Fock–Roothan (DFR) total energy E(DFR) and the corresponding numerical values E(NDF) obtained by Visscher and Dyall [At. Data Nucl. Data Tables67, 207 (1997)] are at millihartree order of magnitude and prolapse to be smaller than (or close to) 1mH. The resulting GTFs are the most compact explicit prolapse-free basis sets for these elements.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><recordid>eNot0M1KAzEUQOEgCtbqwjfI1sXUeyeTP3dSbBUKgtb1cJtJMDK2JXcqdOc7-IY-SRG7Oruz-IS4RpggGHWLk9pbg1qfiBGC85U1Hk7FCKDGyhsw5-KC-QMA0NbNSLzOdn2_lyX2NOSvzEMOcls2PW05VqnEKOe0Y860livizJLjwHdy-R4lhSGvcxdZ0rqTy97h7_fPCzl3Kc4S9Ryvjh2Lt9nDcvpYLZ7nT9P7RRUQvK7qlLwLTUeGlHKxtq4JITk02pikokoBG9uYSLVeWfBOh4DYxM7CymlPUY3Fzf83lA1ziandlvxJZd8itH8aLbZHDXUA8M5R1g</recordid><startdate>20080914</startdate><enddate>20080914</enddate><creator>de Macedo, Luiz Guilherme M.</creator><creator>Angelotti, Wagner F. D.</creator><creator>Sambrano, Julio R.</creator><creator>de Souza, Aguinaldo R.</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20080914</creationdate><title>Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88</title><author>de Macedo, Luiz Guilherme M. ; Angelotti, Wagner F. D. ; Sambrano, Julio R. ; de Souza, Aguinaldo R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1095-2ff98c4da6a338e2784ccf816566f3e3fc14746ea25b70985cc114ed70b859ae3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>de Macedo, Luiz Guilherme M.</creatorcontrib><creatorcontrib>Angelotti, Wagner F. D.</creatorcontrib><creatorcontrib>Sambrano, Julio R.</creatorcontrib><creatorcontrib>de Souza, Aguinaldo R.</creatorcontrib><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>de Macedo, Luiz Guilherme M.</au><au>Angelotti, Wagner F. D.</au><au>Sambrano, Julio R.</au><au>de Souza, Aguinaldo R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88</atitle><jtitle>The Journal of chemical physics</jtitle><date>2008-09-14</date><risdate>2008</risdate><volume>129</volume><issue>10</issue><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>In this work, four-component prolapse-free Gaussian-type functions (GTFs) suitable for molecular calculations were generated for elements from Tl (Z=81) up to No (Z=102). In order to obtain compact, stable, and reliable basis sets, the absolute values of the energy difference between the Dirac–Fock–Roothan (DFR) total energy E(DFR) and the corresponding numerical values E(NDF) obtained by Visscher and Dyall [At. Data Nucl. Data Tables67, 207 (1997)] are at millihartree order of magnitude and prolapse to be smaller than (or close to) 1mH. The resulting GTFs are the most compact explicit prolapse-free basis sets for these elements.</abstract><doi>10.1063/1.2976155</doi><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2008-09, Vol.129 (10) |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_2976155 |
| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| title | Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88 |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-19T03%3A45%3A57IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Fully%20relativistic%20prolapse-free%20Gaussian%20basis%20sets:%20The%20actinides%20and%20Tl81%E2%80%93Ra88&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=de%20Macedo,%20Luiz%20Guilherme%20M.&rft.date=2008-09-14&rft.volume=129&rft.issue=10&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.2976155&rft_dat=%3Ccrossref%3E10_1063_1_2976155%3C/crossref%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |