All-electron Gaussian basis sets of double zeta quality for the actinides
For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d,...
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Veröffentlicht in: | The Journal of chemical physics 2016-12, Vol.145 (24), p.244113-244113 |
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creator | Martins, L. S. C. Jorge, F. E. Franco, M. L. Ferreira, I. B. |
description | For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d, f, and g symmetries to the non-relativistic and relativistic sets, augmented basis sets are developed. These functions are essential to describe correctly electrons far away from the nuclei. For some compounds, geometric parameters, atomic charges and valence orbital populations of the actinides, and bond dissociation energies are calculated using the Becke 3-parameter (exchange) and the Lee, Yang, and Parr (correlation) functional in conjunction with the DZP-DKH basis set. For Am and No, the static electric mean dipole polarizabilities are also reported. Comparison with benchmark theoretical and experimental values found in the literature is carried out. It is verified that the performances of the relativistic compact size basis sets generated in this work are regular, efficient, and reliable. They will be extremely helpful in molecular property calculations that need explicitly to consider the core electrons. |
doi_str_mv | 10.1063/1.4973377 |
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S. C. ; Jorge, F. E. ; Franco, M. L. ; Ferreira, I. B.</creator><creatorcontrib>Martins, L. S. C. ; Jorge, F. E. ; Franco, M. L. ; Ferreira, I. B.</creatorcontrib><description>For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d, f, and g symmetries to the non-relativistic and relativistic sets, augmented basis sets are developed. These functions are essential to describe correctly electrons far away from the nuclei. For some compounds, geometric parameters, atomic charges and valence orbital populations of the actinides, and bond dissociation energies are calculated using the Becke 3-parameter (exchange) and the Lee, Yang, and Parr (correlation) functional in conjunction with the DZP-DKH basis set. For Am and No, the static electric mean dipole polarizabilities are also reported. Comparison with benchmark theoretical and experimental values found in the literature is carried out. It is verified that the performances of the relativistic compact size basis sets generated in this work are regular, efficient, and reliable. 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B.</creatorcontrib><title>All-electron Gaussian basis sets of double zeta quality for the actinides</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d, f, and g symmetries to the non-relativistic and relativistic sets, augmented basis sets are developed. These functions are essential to describe correctly electrons far away from the nuclei. For some compounds, geometric parameters, atomic charges and valence orbital populations of the actinides, and bond dissociation energies are calculated using the Becke 3-parameter (exchange) and the Lee, Yang, and Parr (correlation) functional in conjunction with the DZP-DKH basis set. For Am and No, the static electric mean dipole polarizabilities are also reported. Comparison with benchmark theoretical and experimental values found in the literature is carried out. It is verified that the performances of the relativistic compact size basis sets generated in this work are regular, efficient, and reliable. They will be extremely helpful in molecular property calculations that need explicitly to consider the core electrons.</description><subject>Actinides</subject><subject>Electrons</subject><subject>Mathematical analysis</subject><subject>Nuclei (nuclear physics)</subject><subject>Parameter estimation</subject><subject>Parameters</subject><subject>Quantum theory</subject><subject>Relativism</subject><subject>Relativistic effects</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp90E9LwzAYBvAgipvTg19AAl5U6HyTtGl7HMM_g4EXPYc0STGja7YkFeant2NzgoKn9_LjeV4ehC4JjAlwdk_GaZkzludHaEigKJOcl3CMhgCUJCUHPkBnISwAgOQ0PUUDWkBaMkiHaDZpmsQ0RkXvWvwkuxCsbHElgw04mBiwq7F2XdUY_GmixOtONjZucO08ju8GSxVta7UJ5-iklk0wF_s7Qm-PD6_T52T-8jSbTuaJYgWLiSxKyrhiDHiWG0Ulz7WihBEOuaozXSujKlVmRnGui0KXklWs1iplFQVQnI3QzS535d26MyGKpQ3KNI1sjeuCIEWWMUYLuqXXv-jCdb7tvxOUUJJBRno7Qrc7pbwLwZtarLxdSr8RBMR2X0HEft_eXu0Tu2pp9EF-D9qDux0IykYZrWsP5sP5nySx0vV_-G_1FxbEkAM</recordid><startdate>20161228</startdate><enddate>20161228</enddate><creator>Martins, L. S. C.</creator><creator>Jorge, F. E.</creator><creator>Franco, M. L.</creator><creator>Ferreira, I. B.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20161228</creationdate><title>All-electron Gaussian basis sets of double zeta quality for the actinides</title><author>Martins, L. S. C. ; Jorge, F. E. ; Franco, M. L. ; Ferreira, I. B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c383t-a89236c330657ec2a67dc2131607cf5dfcecbc95ec66d88d9a3b3fdc43b200c63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Actinides</topic><topic>Electrons</topic><topic>Mathematical analysis</topic><topic>Nuclei (nuclear physics)</topic><topic>Parameter estimation</topic><topic>Parameters</topic><topic>Quantum theory</topic><topic>Relativism</topic><topic>Relativistic effects</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Martins, L. S. C.</creatorcontrib><creatorcontrib>Jorge, F. E.</creatorcontrib><creatorcontrib>Franco, M. L.</creatorcontrib><creatorcontrib>Ferreira, I. 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B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>All-electron Gaussian basis sets of double zeta quality for the actinides</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2016-12-28</date><risdate>2016</risdate><volume>145</volume><issue>24</issue><spage>244113</spage><epage>244113</epage><pages>244113-244113</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d, f, and g symmetries to the non-relativistic and relativistic sets, augmented basis sets are developed. These functions are essential to describe correctly electrons far away from the nuclei. For some compounds, geometric parameters, atomic charges and valence orbital populations of the actinides, and bond dissociation energies are calculated using the Becke 3-parameter (exchange) and the Lee, Yang, and Parr (correlation) functional in conjunction with the DZP-DKH basis set. For Am and No, the static electric mean dipole polarizabilities are also reported. Comparison with benchmark theoretical and experimental values found in the literature is carried out. It is verified that the performances of the relativistic compact size basis sets generated in this work are regular, efficient, and reliable. They will be extremely helpful in molecular property calculations that need explicitly to consider the core electrons.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>28049304</pmid><doi>10.1063/1.4973377</doi><tpages>6</tpages></addata></record> |
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subjects | Actinides Electrons Mathematical analysis Nuclei (nuclear physics) Parameter estimation Parameters Quantum theory Relativism Relativistic effects |
title | All-electron Gaussian basis sets of double zeta quality for the actinides |
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