Science: Chemistry: Software: Physical and Theoretical: Page 2

Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.

An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.

Free program derived from the original GAMESS code.

Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, and MO contributions.

A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.

Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.

Program for an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. Online manuals, billboard and patches for MOLCAS.

Molecular Design Software Suite for Irix, Linux, and Windows. Includes features such as structure generation, molecular mechanics, conformational search, molecular dynamics, and similarity analysis. Free for academic users.

Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.

Windows program for the interactive analysis of crystal field spectra of f-block elements.