Abstract
The relative advantages of processing a supermatrix or a two-electron integral file for the vector-oriented computation of two-electron interaction matrices in ab initio quantum chemical calculations are discussed briefly. It is concluded that the supermatrix formalism is less appropriate for large molecules. Two vector algorithms are presented for the calculation of the class index characterizing each two-electron repulsion integral. Benchmark tests have been carried out on a CRAY-2 computer; the timings for the new vector algorithms and for the standard scalar computations are reported for the two presently available versions of the CRAY-2 FORTRAN compiler (CFT 77 and CFT-2).
Sign-in/Register to access full text options 
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.
