Dirac-Fock calculations on molecules in an adaptive multiwavelet basis. Journal Article uri icon

Overview

abstract

  • We report the first fully numerical approach for relativistic quantum chemical calculations applicable to molecules. The approach uses an adaptive basis of multiwavelet functions to solve the full four-component Dirac-Coulomb equation to a user-specified accuracy. The accuracy of the code is demonstrated by comparison with ground state energy calculations of atoms performed in GRASP, and the applicability to molecules is shown via ground state calculations of some simple molecules, including water analogs up to H2Po. In the case of molecules, comparison is made with Gaussian basis set calculations in DIRAC.

publication date

  • December 21, 2019

Full Author List

  • Anderson J; Sundahl B; Harrison R; Beylkin G

Other Profiles

Additional Document Info

start page

  • 234112

volume

  • 151

issue

  • 23