Abstract

The Hartree--Fock--Roothaan matrices in the MR and MWH approximations are constructed directly in the representation of symmetrized atomic orbitals (SAO), and this makes it possible to decrease considerably the calculation time, the volume of operational memory, and the number of quantum-chemical integrals calculated [3]. In these respects the program differs significantly from that previously used [6].

Full Text
Paper version not known

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 call

Disclaimer: 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.