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328. BIGGMOLI: Molecular Integrals Package
by Richard C. Raffenetti, Argonne National Laboratory, Argonne, Illinois 60438 The BIGGMOLI system is a group of programs to compute molecular integrals for use in the determination of electronic Born-Oppenheimer wavefunctions. The main feature of integral computation is the utilization of contracted Cartesian-Gaussian basis functions of a more general form [J. Chem. Phys., 58, 4452 (1973)] than have been available. Contracted AO integrals are computed very rapidly due to careful structuring of the codes. Integrals are produced in "raw" form and three programs are included to process the raw integrals into three alternate forms for subsequent use. One program produces the recommended "PK-file" [Chem. Phys. Lett., 20, 335 (1973)] which allows construction of SCF Fock matrices at a rate which is three times faster than many previous schemes which employ alternative file structures. Also implemented is the method of R. M. Pitzer [J. Chem. Phys., 58, 4111 (1973)] which very effectively reduces integral file length. FORTRAN IV and COMPASS (CDC only) Lines of Code: 6325 Recommended Citation: R. C. Raffenetti, QCPE 11, 328 (1977). |