ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060405