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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 |