Molcrunch

An atomic or molecular electronic properties computational package

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BSD Linux

Description

THE NEW, 11/7/2013 VERSION OF MOLCRUNCH IS HERE

Molcrunch is an atomic or molecular electronic properties computational package. It provides Gaussian and Slater orbital support for SCF,
MCSCF, and orthogonal or nonorthogonal orbital CI calculations.

Its most sophisticated feature is a configuration
manipulation CI package that provides symmetry filtering, orbital occupation
selection, and a choice of many other wave function and/or basis characteristics. The symmetry filtering includes the ability to deal
directly with certain non-Abelian groups as well as all Abelian groups. Linear systems can be treated exactly within the full continuous
D-infinity-h or C-infinity-v groups.

The package is completely modular, allowing control over ordering of most steps within the limitations imposed by the theory. Flow is controled completely by tcsh shell scripts, many of which are provided in the package.
Users may devise their own scripts, of course.

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Additional Project Details

Intended Audience

Advanced End Users, Science/Research

User Interface

Command-line

Programming Language

C

Registered

2011-06-10
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