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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).
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