|
346. SCEP: A Computer Program for the Method of Self-
Consistent Electron Pairs
by Clifford E. Dykstra, Department of Chemistry, University of Illinois, Urbana, Illinois 61801 SCEP is a method for obtaining correlated molecular wavefunctions. It is an efficient iterative approach which variationally includes into the wavefunction configurations formed by a single and double substitution from one closed-shell reference configuration. In order to use this program, the user must supply all one- and two-electron integrals and a set of molecular orbitals. These could be from some SCF program such as POLYATOM or GAUSSIAN 70. The documentation describes the file structure and the simple changes that are required for use on an IBM or UNIVAC system. The amount of core required is relatively small, and the program is easily redimensioned. The integral/orbitals data files used by QCPE to test this program are not being distributed. However, the documentation contains sample output for a CH2 calculation that can easily be reproduced by users. FORTRAN IV (CDC 6000/7000 series) Lines of Code: 1851 Recommended Citation: C. E. Dykstra, QCPE 11, 346 (1978). |