Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program
Chinami TAKASHIMAJunji SEINOHiromi NAKAI
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2020 年 19 巻 4 号 p. 128-130

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We implemented the picture change correction method for two-electron Coulomb interaction and density operator, which was based on the infinite-order two-component method with the local unitary transformation, to the GAMESS program. Numerical assessments for molecules containing heavy element confirmed the accuracies and efficiencies of the implementation. Furthermore, the comparison with several types of treatments indicated that whole picture change corrections of one- and two-electron operators and the density operator are necessary for accurate two-component density functional theory calculations.

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© 2020 Society of Computer Chemistry, Japan
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