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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section12


QCMP153. LINEAR and NONLINEAR: A Set of Programs to Calculate the Classical Pressure Second Virial of Linear and Nonlinear Molecules by Sohail Murad, School of Chemical Engineering, Olin Hall, Cornell University, Ithaca, New York 14853

The classical second virial of a linear molecule is well known. These programs evaluate this four-fold integral using a third-degree nonproduct formula deveoped by Stroud.

The sample subroutine is for a site-site nitrogen potential suggested by Cheun and Fowles.All calculations are carried out in reduced units, and subroutine FUN must also be in reduced form. (The reducing parameters s and e should normally be the parameters for the most important part of the pair potentials.)

Lines of Code: 420

FORTRAN 77 (Microsoft 5.1)


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