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Article: Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models
Title | Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models |
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Authors | |
Issue Date | 2009 |
Publisher | American Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp |
Citation | Journal of Chemical Physics, 2009, v. 130 n. 12, article no. 124101 How to Cite? |
Abstract | The equation-of-motion coupled-cluster method for excited states with the singles-and-doubles model (CCSD) has been implemented for ansatz 2 of the explicitly correlated CCSD(R12) and CCSD(F12) methods as part of the program package Dalton. In this model, an orthonormal complementary auxiliary basis set is used for the resolution-of-identity approximation in order to calculate the three-electron integrals needed for CCSD(R12) and CCSD(F12). The additional CCSD(R12) or CCSD(F12) terms introduced within ansatz 2, which are not present in ansatz 1, are derived and discussed with regard to the extra costs needed for their computation. As a first application the basis set convergence of equilibrium bond lengths and harmonic vibrational frequencies has been investigated for some singlet excited states of the diatomic molecules N2, CO, BF, and BH. The calculated CCSD(F12) results show that the average absolute deviations of the bond lengths and frequencies from the basis set limits are below 0.1 pm and 5 cm-1 as well as 0.05 pm and 1 cm-1 for the triple- and quadruple- basis sets, respectively. These deviations are shown to largely arise from the SCF basis set incompleteness errors. © 2009 American Institute of Physics. |
Persistent Identifier | http://hdl.handle.net/10722/230830 |
ISSN | 2023 Impact Factor: 3.1 2023 SCImago Journal Rankings: 1.101 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Yang, Jun | - |
dc.contributor.author | Hättig, Christof | - |
dc.date.accessioned | 2016-09-01T06:06:54Z | - |
dc.date.available | 2016-09-01T06:06:54Z | - |
dc.date.issued | 2009 | - |
dc.identifier.citation | Journal of Chemical Physics, 2009, v. 130 n. 12, article no. 124101 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10722/230830 | - |
dc.description.abstract | The equation-of-motion coupled-cluster method for excited states with the singles-and-doubles model (CCSD) has been implemented for ansatz 2 of the explicitly correlated CCSD(R12) and CCSD(F12) methods as part of the program package Dalton. In this model, an orthonormal complementary auxiliary basis set is used for the resolution-of-identity approximation in order to calculate the three-electron integrals needed for CCSD(R12) and CCSD(F12). The additional CCSD(R12) or CCSD(F12) terms introduced within ansatz 2, which are not present in ansatz 1, are derived and discussed with regard to the extra costs needed for their computation. As a first application the basis set convergence of equilibrium bond lengths and harmonic vibrational frequencies has been investigated for some singlet excited states of the diatomic molecules N2, CO, BF, and BH. The calculated CCSD(F12) results show that the average absolute deviations of the bond lengths and frequencies from the basis set limits are below 0.1 pm and 5 cm-1 as well as 0.05 pm and 1 cm-1 for the triple- and quadruple- basis sets, respectively. These deviations are shown to largely arise from the SCF basis set incompleteness errors. © 2009 American Institute of Physics. | - |
dc.language | eng | - |
dc.publisher | American Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp | - |
dc.relation.ispartof | Journal of Chemical Physics | - |
dc.rights | Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, 2009, v. 130 n. 12, article no. 124101 and may be found at https://doi.org/10.1063/1.3093947 | - |
dc.title | Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models | - |
dc.type | Article | - |
dc.description.nature | published_or_final_version | - |
dc.identifier.doi | 10.1063/1.3093947 | - |
dc.identifier.scopus | eid_2-s2.0-63649123325 | - |
dc.identifier.volume | 130 | - |
dc.identifier.issue | 12 | - |
dc.identifier.spage | article no. 124101 | - |
dc.identifier.epage | article no. 124101 | - |
dc.identifier.isi | WOS:000264775200004 | - |
dc.identifier.issnl | 0021-9606 | - |