The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

Yoon Jeong Choi; Young Ku Han; Yoon Sup Lee

doi:10.1063/1.1389289

The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

Yoon Jeong Choi, Young Ku Han, Yoon Sup Lee

Department of Energy and Materials Engineering

Korea Advanced Institute of Science and Technology

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

28 Scopus citations

Abstract

The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.

Original language	English
Pages (from-to)	3448-3453
Number of pages	6
Journal	Journal of Chemical Physics
Volume	115
Issue number	8
DOIs	https://doi.org/10.1063/1.1389289
State	Published - 22 Aug 2001

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title = "The convergence of spin-orbit configuration interaction calculations for TlH and (113)H",

abstract = "The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.",

author = "Choi, {Yoon Jeong} and Han, {Young Ku} and Lee, {Yoon Sup}",

year = "2001",

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AU - Choi, Yoon Jeong

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AU - Lee, Yoon Sup

PY - 2001/8/22

Y1 - 2001/8/22

N2 - The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.

AB - The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.

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The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

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