Search Results for "scf"

...Current version reads XYZ and deMon output files. Displays image of geometry, atomic orbitals, molecular orbitals, density and Fukui functions in a few different formats. In situ SCF Hartree-Fock calculations available.

ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a "Command Line Interface" to which it parses important output and plots SCF energies.

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. ...

This program will read in data generated by ABI DNA Analyzers using GeneScan or GeneMapper, CEQ 2000 and SCF instruments and construct gel images which are straightened and sized. Please download and view the tutorial, no documentation is included in 2.1