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500. GAUSSIAN 80: IBM Version II
by C. K. Foley and D. B. Chesnut, P. M. Gross Chemical
Laboratory, Duke University, Durham, North Carolina
27706
after P. N. van Kampen, F.A.A.M. de Leeuw, G. F. Smits
and C. Altona, Department of Chemistry, State
University of Leiden, The Netherlands (IBM Verson I),
an expansion of work done by J. A. Pople et al.
This is an updating of QCPE 437 which corrects all
known errors and avoids system-related problems which
were experienced by several users in the U.S. and
Canada.
GAUSSIAN 80 is a connected system of programs capable
of performing Ab Initio molecular orbital (MO)
calculations within the linear combination of atomic
orbitals (LCAO) framework.
GAUSSIAN 80 is a connected system of programs for the
calculation of the one- and two-electron integrals
using basis sets of s, p or d Cartesian Gaussian
functions.These are followed by programs for
determination of Hartree-Fock (HF) single determinant
wave functions and associated total energies. For
closed-shell singlet states, the restricted Hartree-
Fock (RHF) procedure of Roothaan is used. For open-
shell states, wave functions and energies are obtained
with the restricted open-shell method (ROHF). This is
followed by a program for Mulliken population analysis
and calculation of the electric dipole moment and spin
densities at the nuclear coordinates. Further programs
compute the first derivatives of the Hartree-Fock
energy with respect to all nuclear coordinates.
Control programs are also provided for automatic energy
minimization and to find stationary points on the
potential surfaces.
There are several methods available for going beyond
the Hartree-Fock level. The electron correlation
energy may be calculated by MO(o,/)ller-Plesset
perturbation theory, carried to second order (MP2) or
third order (MP3). Configuration interaction
calculations with all double substitutions (CID) from
the Hartree-Fock reference determinant are also
possible.
List of programs in GAUSSIAN 80:
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Link Function
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Main Initialization, controls overlaying.
L1 Reads route, initializes disc files, fills
error-function interpolation table.
L101 Reads:
Title
Z-matrix
Variables
Constants
L102 Controls "Fletcher-Powell" optimization.
L103 Controls "Berny" optimization.
L105 Controls "Murtaugh-Sargent" optimization.
L202 Calculates coordinates from Z-matrix and
determines:
Stoichiometry
Framework group
Symmetry information
Rotates molecule to standard (center-of-charge)
orientation.
L301 Fills in basis set information.
L302 Computes overlap, kinetic and potential
integrals.
L303 Computes x-, y- and z-dipole integrals.
L305 Setup for pseudo-potential integrals.
L306 Computes pseudo-potential integrals.
L310 Primitive 2-electron integral program (spdf).
For testing purposes only.
L311 sp 2-electron integral program.
L314 (sp) d 2-electron integral program.
L401 Initial guess at density matrix.
L501 RHF closed-shell SCF.
L502 UHF open-shell SCF.
L504 Direct minimization SCF (does RHF/UHF,
real/complex).
L505 Restricted open-shell SCF program.
L601 Mulliken population analysis; Fermi contact
analysis for open-shell systems; computes dipole
moment.
L701 Calculates one-electron integral first
derivatives.
L702 Calculates two-electron integral first
derivatives.
L703 Calculates two-electron integral first
derivatives for spd functions.
L705 Calculates pseudo-potential first derivative
integrals for sp bases.
L716 Converts forces to internal coordinate forces
and communicates with optimization-control
programs.
L801 Setup program for transformation of two-
electron integrals; produces molecular orbital
coefficient matrix and eigenvalues, removing the
orbitals that are not used in the correlation
study.
L802 RHF closed-shell transformation of two-
electron integrals.
L803 UHF open-shell transformation of two-electron
integrals.
L901 Computes anti-symmetrizedtwo-electron
integrals; computes MP2 energy and MO(í)ller-
Plesset first-order wave function.
L909 Initialization for CID and higher-order
energy perturbation calculations.
L910-912 Carries out higher-order perturbation
calculations or one CID iteration.
L913 Calculates various energies. In the case of
a CID calculation, L913 tests for convergence
and, if necessary, returns to L910 for the state
of the next iteration.
L999 Terminates the run.
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Some limitations occur throughout the Gaussian system
in the form of fixed dimension statements, algorithm
design limitations, etc., and their overall effect is
to restrict the size of the calculation that can be
performed. The limits described here are the upper
limits of the most restricted parts of GAUSSIAN 80.
Some parts of the program are already dimensioned to a
higher limit, either for some specific calculations or
for future expansions.
Number of atoms 50
Number of basis functions 127 (RHF)
Number of basis functions 70 (UHF, ROHF, post-
SCF)
The (overlayed) program requires 1Mb of (virtual) core.
NOTE: Because of the size of this system, QCPE 500
will always be distributed on its own tape.
IBM FORTRAN IV
Lines of Code: 60,000
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