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305. MOLMOL: Potential Energy Surfaces for the Interaction
of Two Linear Molecules
by G. A. Parker and R. T. Pack, Group T-6, Los Alamos
Scientific Laboratory, University of California, Los
Alamos, New Mexico 87545 and R. L. Snow, Department of
Chemistry, Brigham Young University, Provo, Utah 84601
This offering consists of two separate program, LMOLMO
and SLAFIT. SLAFIT uses a linear least-squares method
to fit the electron density of a linear molecule with a
linear combination of Slater orbitals. LMOLMO uses the
output of SLAFIT and rapidly calculates the interaction
energy between two closed-shell linear molecules using
the electron gas model.
The numerical methods and notation used are those of G.
A. Parker, R. L. Snow and R. T. Pack, Chem. Phys.
Lett., 33, 399 (1975). The electron gas method is that
ofV. I.Gaydaenko andV. K.
Nikulin, Chem. Phys. Lett., 2, 360 (1970); R. G. Gordon
and Y. S. Kim, J. Chem. Phys., 56, 3122 (1972); A.I.M.
Rae, Chem. Phys. Lett., 18, 574 (1973); and J. S. Cohen
and R. T. Pack, J. Chem. Phys., 61, 2372 (1974).
The present program can be extended in a
straightforward way to the calculation of polyatomic-
polyatomic interactions with little loss of speed.
FORTRAN IV
Lines of Code: 3932
Recommended Citation: G. A. Parker et al., QCPE 11,
305 (1976).
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