A Computer Program for Crystal Field Calculations Krishnamurthy and Schaap [J. CHTIM. EDUC.,47, 433 (1970)l have given a simplified procedure far calculating the matrix elements of the 5 X 5 secular determinant for a crystal field perturbation of a set of d orbitals for the l-electron (strong-field) case. Their method, however, still requires several hours' work when complicated geometries of low symmetry are involved. Accordingly, a Fortran I V computer program has been written to carry out these calculations. The only data, required are the angular parts of the spherical polar coordinates of the ligands. The output consists of all noneero matrix elements in terms of Lhe second- and fourth-order radial parsmetera and, also, in units of Dp for two different values (1 and 2) of the radial parameter ratio. The computation time is about 0.5 sec for each ligand on the IBhI 360 computer. A program listing with sample calculation is available upon request.
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Journal of Chemical Education
