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538. KGNMOL-1989: Ab-Initio Gaussian-Based MO SCF System
by G. Corongiu, E. Clementi and S. Chakravorty, IBM
Corporation, Department 48B, MS 428, Kingston, New York
12401
The program package KGNMOL-1989 is an extension of the
KGNMOL package made available to QCPE in 1988. The
atomic package present in KGNMOL-1988 is not included
in this package; users in need of it will have to make
use of KGNMOL-1988. The present package is comprised
of sub-programs derived and adapted from previous
programs documented by P. Habitz and E. Clementi (Comp.
Phys. Comm. 29, 301, 1983), E. Ortoleva, G. Castiglione
and E. Clementi (Comp. Phys. Comm., 12, 337, 1980), R.
D. Davies and E. Clementi (J. Comp. Phys. 1, 223,
1966). The present version is detailed in two chapters
of the volume MOTECC-89 (Editor, E. Clementi, ESCOM
Science Publishers, Leiden, 1989), precisely Chapter 6
by E. Clementi and G. Corongiu "KGNMOL: A Program for
Molecular Interactions" and Chapter 15 by E. Clementi,
S. Chakravorty and G. Corongiu, "Electron Correlation
Energy from Hartree-Fock-Type Densities."
KGNMOL-89 consists of the following programs: a) a
molecular one-electron program b) a molecular two-
electron program c) a molecular SCF-closed- and open-
shell program d) an MP2 program e) a one-electron
properties program:Mulliken Analysis, dipole,
quadrupole, electric field, etc. f) a density
functional program to compute electronic correlation
correction following Chakravorty-Clementi or Lie-
Clementi or Colle-Salvetti or Colle-Salvetti-Caravetta
or Vosko-Wielk-Nusair or Gunnarson-Lundquist or Perdew-
Zunger functionals and g) contour density file for
graphical display.
The input of this package has been considerably
simplified by the definition of standard "computation
routes", the availability of standard basis sets
available in a basis-set library, and the automatic
computation of Basis Set Superposition Error. We are
now in the process of finishing new input using window
techniques especially adapted for PC, RT and
workstations. KGNMOL-1989 works from workstations to
clusters of supercomputers. The smallest memory
requirement is 5 Mb. KGNMOL is an open-ended program:
presently the largest molecular system computed is a
stack of 12 Guanine-Cytosine base-pairs (with no
symmetry) namely a system with 348 atoms, 1632
electrons described with a (7/3) basis set, i.e., 4128
primitives (contracted to 1260 functions).
The system uses routines from the IBM Engineering and
Scientific Subroutine Library (ESSL), but in the source
code there are standard FORTRAN equivalent routines
"COMMENTED". The present code has been only partially
vectorized but, even so, it appears to be as fast as
most ab intio codes. Of course it remains the fastest
code for the computation of energy surfaces for two
interacting molecules because of the special "Add"
feature.
The "routes" define a fixed sequence of computational
steps which occur frequently. For example, the
sequence of computations needed to obtain the SCF
energy of a molecule (which entails the evaluation of
one-electron integrals, of two-electron integrals and
the SCF procedure) is summarized in one route step
called MOLSCF.
The use of the basis-set library is also very simple.
Each of the stored basis sets (for both the integral
evaluation input and the construction of an atomic-
density guess in the SCF program) can be referenced by
two input records. The library spans the atoms from H
to Sr (including the transition metals and some
selected ions) and a large variety of basis sets of
different quality (from minimum to DZ and TZ and some
with polarized functions). All basis sets in the
library can be augmented by defining additional
functions in the input stream.The standard
polarization exponents defined by Pople et al. can be
invoked automatically and need not be typed in.
NOTE:Because of its size this system will be
distributed on its own multi-file unlabeled
magnetic tape.
FORTRAN (IBM)
Lines of Code: 45000
_________
Editor's Note: Both versions of KGNMOL are available
from QCPE. Should you require the atomic
package, simply be sure to specify KGNMOL-
1988 (QCPE 538/1988) in your order.
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