A Concise Fortran Program for Molecular Atomic Coordinates Several computer programs have been published far conversion of bond lengths, bond angles, and dihedral angles to atomic coordinates.' We wish to report another and comparatively compact program far this purpose, ATCOOR, in Fortran N.2 Coordinate assignments in ATCOOR are accamplished by twenty-seven statements in addition to input/ output, with transformations from initial to final cwrdinates comprised as single steps. Three alternative subroutines for molecular reorientation facilitate inspection of the results, which may he verified using subroutines for calculation of designated interatomic distances, bond angles, and dihedral angle^.^ An additional subroutine computes molecular dipole moment as the vector sum of bond moments. A listing of these programs together with further descriptions, instructions for use, and results for representative test problems will be supplied on request. '"Catalog and Procedures," Quantum Chemistry Program Exchange, Chemistry Department, Indiana University, Bloomingtan, Indiana 47401, Vol. IX, 1973, program numbers94.130, 135, 136,169, 178,186, and 226. Fuhrer, H., Kartha, V. B., Krueger, P. J., Mantsch, H. H., and Jones, R. N., Chem. Reu., 72, 439 (1972), and footnote 19. Rhee, J. J., and Blocher, D., J. CHEM. EDUC., 50,213 (1973). 2For the Univac 1108 compiler of Chi Corporation, Case Western Reserve University, to whom grateful acknowledgment is made for time provided. See also ref. 1, program number 215.
J. Eric Nordlander Case Western Reserve University Cleveland, Ohio 44106
Volume 50, Number 11, November 1973
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