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Main / Catalog / Section11
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QCMP048. ABTEST and ABHEATS: Ab Initio Basis Set
Testing Programs
by Michael J. S. Dewar and Brendan M.
O'Connor, ChemistryDepartment, The
University of Texas, Austin, Texas 78712
ABTEST and ABHEATS are two complementary
programs written to test the relative
accuracy of ab initio basis sets. They're
designed to provide a simple and readily
available way of standardizing the testing of
such basis sets.
ABTEST is designed for easy use. It reads a
data file containing the stoichiometries, ab
initio calculated energies and experimental
heats of formation for a set of molecules and
generates parameters from which calculated
heats of formation can be obtained. It then
outputs the calculated heats of formation
along with the newly generated parameters.
ABHEATS uses the parameters generated by
ABTEST to calculate the heats of formation
for a molecule outside the set of molecules
used in ABTEST. The formula used is:
Where:
H O(f,c) = The calculated heat of
formation
Ec = The calculated energy
ni = The number of atoms of type i in
the molecule
Pi = The parameter for atom type i
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Reference:
M.J.S. Dewar and B. M. O'Connor, Chem. Phys.
Lett., 138, 141 (1987).
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FORTRAN 77 (Ryan-McFarland Compiler)
Lines of Code: 536
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