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47. POLYATOM: Program Set for Non-Empirical Molecular
Calculations
by I. G. Csizmadia, M. C. Harrison, J. W. Moskowitz, S. Seung, B. T. Sutcliffe, and M. P. Barnett, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 The system consists of a number of independent main programs which may be chained together, if necessary. Chain 20 lists integral labels for the system, taking into account the symmetry properties of the one- electron functions. Chain 30 evaluates the separate Gaussian integrals listed. Chain 40 takes these integrals and evaluates the molecular orbitals, energies and total energy for a single-determinant LCAO-MO-SCF wave function. Chain 45 evaluates the dipole moment integrals and uses the density matrix to calculate the resultant dipole moment. FORTRAN II and FAP (IBM 7090) Lines of Code: 3275 Recommended Citation: I. G. Csizmadia et al., QCPE 11, 47 (1964). |