An economic storage and processing method for two‐electron integrals in LCAO‐MO calculations
- 1 July 1972
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 6 (4) , 617-623
- https://doi.org/10.1002/qua.560060405
Abstract
An economic algorithm for storing and processing two‐electron integrals arising in LCAO‐MO calculations is presented. The integrals are sorted prior to the SCF iterative scheme, classified according to equivalences in the orbital indices and finally stored on separate files that contain only integrals of one type. The novel approach of physically separating the integrals according to category is shown to be more efficient than random storage. Actual computing times for the new technique are tabulated for a representative number of molecular systems and compared with times obtained using previously reported methods.Keywords
This publication has 5 references indexed in Scilit:
- Eine Rechenzeitsparende Programmierung des Wellenmechanischen Self-Consistent-Field Verfahrens für Moleküle (SCF-MO-LCGO–Verfahren)International Journal of Quantum Chemistry, 1967
- MOSES, a FORTRAN IV system for polyatomic moleculesInternational Journal of Quantum Chemistry, 1967
- Electronic structure of large molecular systemsJournal of Computational Physics, 1966
- Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functionsTheoretical Chemistry Accounts, 1966
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951