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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 __________ Reference: M.J.S. Dewar and B. M. O'Connor, Chem. Phys. Lett., 138, 141 (1987). __________ FORTRAN 77 (Ryan-McFarland Compiler) Lines of Code: 536 |