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Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program
2020
Journal of Computer Chemistry, Japan
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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
doi:10.2477/jccj.2021-0002
fatcat:hhf37zqwpze57mln2x4lkfuyda