Abstract
The development of efficient methods for calculating intermolecular interactions (which are responsible for the existence of stable molecular associates, solvation shells, etc.) is a pressing problem of quantum chemistry. We propose a new method for correct calculations of intermolecular interactions, which is based on the solution of SCF equations with fractional occupation numbers. Calculating intermolecular interactions by this method does not require the use of exchange potentials in an explicit form. The method is intended primarily to describe the charge transfer between interacting subsystems. The calculations by this method are compact since the dimensions of matrix problems remain unchanged in the course of the numerical procedure.
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.
