Abstract
The incorporation of a two-component transformation into the contraction coefficients of basis functions is suggested. Such a contraction, referred to as “two-component transformation inclusive contraction (TIC)”, effectively eliminates the computational cost associated with the two-component transformation and can be readily implemented into conventional quantum chemistry programs. TIC was verified through numerical calculations using the second- and third-order unitarized Douglas–Kroll method, which is newly derived for the validation of TIC, and the infinite-order two-component method. The numerical validation results suggested that TIC could sufficiently reproduce the results of primitive basis sets for both atoms and molecules.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
