Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program

Abstract

We implemented the picture change correction method for two-electron Coulomb interaction and density operator, which was based on the in fi nite-order two-component method with the local unitary transformation, to the GAMESS program. Numerical assessments for molecules containing heavy element con fi rmed the accuracies and e ffi ciencies 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.