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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section04


531. PREPCI: Prepare PCILO Input Filess

by Marianna Strumpel and Peter Luger, Institut f. Kristallographie, Freie Universitt Berlin, Berlin, FRG

This program constructs PCILO (Perturbation Interaction Using Localized Orbitals, QCPE 272 ff.) input from Cartesian or fractional-atom coordinates.

The user may choose a certain branch structure for the input molecule or use the additional program TRACE to set up a branch structure from the atom coordinates. This branching information and the atom coordinates are used to generate PCILO-type branch, atom and bond- description files.

FORTRAN 77 Lines of Code: 2859


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