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582. PENTE: Molecular Optimization Driver
by Javier Fernández Sanz and Antonio M. Márquez Cruz, Departamento Química Física, Universidad de Sevilla, Sevilla, España The PENTE program is basically for optimizing geometries. The intention is that by using this program one can readily adapt it to use any system--be it CNDO or Ab Initio--to generate energy values and thereby optimize geometries. As PENTE is delivered by QCPE, it can handle three Ab Initio systems which are familiar to many, i.e., PSHONDO, IJKL and CIPSI. These systems are NOT being supplied by QCPE as part of this package. To use PENTE with other systems, it will be necessary to fit them into it. FORTRAN 77 (VAX) Lines of Code: 1473 |