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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). |