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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP096. PARST88: Molecular Parameters from Crystal
Analyses
by M. Nardelli, Istituto di Chimica Generale
ed Inorganica della Università degli Studi di
Parma, Centro di Studio per la Strutturistica
Diffrattometrica del C.N.R., Viale delle
Scienze, I-43100 Parma, Italia
This program is an updated version of QCPE
467 which has been adapted to IBM-PC.
The program calculates the following:
Niggli'sreducedcell,orthogonal
coordinates, principal axes of thermal
ellipsoids, bond lengths (uncorrected and
corrected for thermal motion), angles,
torsions, planes, puckering and displacement
asymmetry parameters of rings, spherical
polar coordinatesfor stereographic
projections, intramolecular and
intermolecular contacts, possible hydrogen
bonds, coordinates of hydrogens in typical
groups for a given set of atoms. The e.s.d.s
for all these magnitudes are calculated.
Atom coordinate subsets are also compared.
Lines of Code: 4448
IBM Professional FORTRAN or FORTRAN 77
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