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201. CRYSMO:CNDO-MO Calculations on Hydrogen-Bonded
Molecular Crystals
by J. Bacon and D. P. Santry, Department of Chemistry,
McMaster University, Hamilton, Ontario, Canada
Program CRYSMO is for CNDO molecular orbital
calculations on hydrogen-bonded molecular crystals. It
is based on the SCF-perturbation approach proposed by
the authors for the calculation of the density matrix
for a molecular crystal.
A variety of output options is provided in the program,
but the basic quantities calculated are the crystal
energy per mole and the charge distribution as
reflected by the elements of the crystal density
matrix. It is important to realize that the program
does not calculate crystal orbitals nor band
structures.
The program is designed for calculations on molecular
crystals composed of first-row atoms and protons.
Although it is well known that the second-row CNDO
theory does not work well, the capability of handling
second-row atoms has been included so that when
improved parameters become available all that will be
required to update the program will be their insertion
in the main program data statement.
In its present form, the program will handle only those
crystals in which all the constituent molecules are
related by symmetry.
FORTRAN IV
Lines of Code: 2104
Recommended Citation: J. Bacon and D. P. Santry, QCPE
11, 201 (1971).
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