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446. GAUSSIAN 80 UCSF
by U. Chandra Singh and P. Kollmann, Department of
Pharmaceutical Chemistry, School of Pharmacy,
University of California at San Francisco, San
Francisco, California 94143
This system is a greatly enhanced and extended version
of GAUSSIAN 80. It was developed for use on the VAX
11/780 computer and has been tested under versions 2.5
and 3.0 of the VMS operating system.
GAUSSIAN 80 is a general-purpose computer program for
ab initio molecular orbital calculations. It can
handle basis sets involving s-, p- and d-type Gaussian
functions. Certain standard sets are stored internally
for easy use. At the Hartree-Fock level, closed-shell
(RHF), unrestricted open-shell (UHF) or some restricted
open-shell (ROHF) wavefunctions can be obtained.
Correlation energies can be calculated either by
MO(o,/)ller-Plesset perturbation theory to third order
(MP3) or by configuration interaction with all double
substitutions (CID). Facilities are provided for
geometry optimization to stationary points on the
potential surface.
To these GAUSSIAN 80 capabilities, this version of the
system adds the following:
1. the POLYATOM properties package
2. the Connolly Surface Area problem
3. the Morokuma Component Analysis
4. the more efficient SCF convergence routines from
the GAMESS system
5. the very fast electrostatic potential calculations
program from the University of Pisa group in Italy
6. the non-linear least-squares fitting program for
fitting the point charge models to the quantum
mechanically calculated electrostatic potential.
NOTE:Because of the size of this system, it will
always be distributed on a separate tape which has
2048 characters to the block. It will be in ANSI
Standard format.
FORTRAN 77 (VAX), some Assembly Language
Lines of Code: 80,000
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