Spin-orbit effects calculated by two-component coupled-cluster methods: Test calculations on AuH, Au 2 , TlH and Tl 2

Hyo Sug Lee; Young Kyu Han; Myeong Cheol Kim; Cheolbeom Bae; Yoon Sup Lee

doi:10.1016/S0009-2614(98)00760-X

Spin-orbit effects calculated by two-component coupled-cluster methods: Test calculations on AuH, Au ₂ , TlH and Tl ₂

Hyo Sug Lee, Young Kyu Han, Myeong Cheol Kim, Cheolbeom Bae, Yoon Sup Lee

Department of Energy and Materials Engineering

Korea Advanced Institute of Science and Technology

Research output: Contribution to journal › Article › peer-review

95 Scopus citations

Abstract

We have modified the MOLFDIR code by Visscher and coworkers to use one-electron integrals of relativistic effective core potentials with spin-orbit operators and two-component molecular spinors for polyatomic molecules. The present methods incorporate spin-orbit interactions from the Hartree-Fock step through the use of two-component molecular spinors confirming Kramers' degeneracy and are particularly useful to estimate spin-orbit effects. Test calculations for the ground states of AuH, Au₂, TlH and Tl₂ are performed to show that spin-orbit effects vary depending upon the level of theory employed.

Original language	English
Pages (from-to)	97-102
Number of pages	6
Journal	Chemical Physics Letters
Volume	293
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)00760-X
State	Published - 21 Aug 1998

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title = "Spin-orbit effects calculated by two-component coupled-cluster methods: Test calculations on AuH, Au 2 , TlH and Tl 2",

abstract = "We have modified the MOLFDIR code by Visscher and coworkers to use one-electron integrals of relativistic effective core potentials with spin-orbit operators and two-component molecular spinors for polyatomic molecules. The present methods incorporate spin-orbit interactions from the Hartree-Fock step through the use of two-component molecular spinors confirming Kramers' degeneracy and are particularly useful to estimate spin-orbit effects. Test calculations for the ground states of AuH, Au2, TlH and Tl2 are performed to show that spin-orbit effects vary depending upon the level of theory employed.",

author = "Lee, {Hyo Sug} and Han, {Young Kyu} and Kim, {Myeong Cheol} and Cheolbeom Bae and Lee, {Yoon Sup}",

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doi = "10.1016/S0009-2614(98)00760-X",

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T1 - Spin-orbit effects calculated by two-component coupled-cluster methods

T2 - Test calculations on AuH, Au 2 , TlH and Tl 2

AU - Lee, Hyo Sug

AU - Han, Young Kyu

AU - Kim, Myeong Cheol

AU - Bae, Cheolbeom

AU - Lee, Yoon Sup

PY - 1998/8/21

Y1 - 1998/8/21

N2 - We have modified the MOLFDIR code by Visscher and coworkers to use one-electron integrals of relativistic effective core potentials with spin-orbit operators and two-component molecular spinors for polyatomic molecules. The present methods incorporate spin-orbit interactions from the Hartree-Fock step through the use of two-component molecular spinors confirming Kramers' degeneracy and are particularly useful to estimate spin-orbit effects. Test calculations for the ground states of AuH, Au2, TlH and Tl2 are performed to show that spin-orbit effects vary depending upon the level of theory employed.

AB - We have modified the MOLFDIR code by Visscher and coworkers to use one-electron integrals of relativistic effective core potentials with spin-orbit operators and two-component molecular spinors for polyatomic molecules. The present methods incorporate spin-orbit interactions from the Hartree-Fock step through the use of two-component molecular spinors confirming Kramers' degeneracy and are particularly useful to estimate spin-orbit effects. Test calculations for the ground states of AuH, Au2, TlH and Tl2 are performed to show that spin-orbit effects vary depending upon the level of theory employed.

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U2 - 10.1016/S0009-2614(98)00760-X

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VL - 293

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Spin-orbit effects calculated by two-component coupled-cluster methods: Test calculations on AuH, Au ₂ , TlH and Tl ₂

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