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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section03
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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).
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