Physical and Theoretical Chemistry Software

• ADF  - Highlights the program for solutions of complex chemical problems.
• AOMix  - Develops programs for molecular orbital analysis and for the calculation of MO compositions of constituent chemical fragments.
• Atoms in Molecules (AIM2000)  - Shows a program that analyzes and visualizes molecules using the theory of Richard Bader.
• CASTEP - CAmbridge Serial Total Energy Package  - Compiles atomic-level description of materials and molecules using density functional theories.
• CHEAQS  - Calculates chemical equilibria in aquatic systems, solves speciation problems, and features customizable database of equilibrium constants.
• CHEMKED  - Provides a Windows program featuring databases, simulations, and analysis of chemical kinetics of gas phase reactions.
• CHEMKIN Collection Software  - Highlights simulation of complex chemical kinetics during the reacting flows.
• CONFLEX2000  - Shows screenshots, data sheets, and ordering information of the conformational searching and analysis tools used on Linux, Mac OS X, and Windows systems.
• CRYSTAL Home Page  - Computes electronic structures of periodic systems, density functional, and hybrid approximations.
• Extensible Computational Chemistry Environment  - Highlights graphical user interfaces for Linux systems that features visualization tools and a data management framework used for analyzing computational chemistry calculations.
• GaussSum  - Collates Python scripts used for 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.
• Jaguar  - Presents an electronic structure package used for computing properties based on different uncorrelated and correlated wavefunctions.
• MINEQL  - Explores highlights of the chemical equilibrium modeling system used for low-temperature applications.
• MOLCAS  - Program used for treatment of general electronic structure problems for molecular systems in both ground and excited states.
• Moloc  - Features structure generation, molecular mechanics, conformational search, molecular dynamics, and similarity analysis.
• Motofit  - Uses Parratt recursion and least squares fitting methods to co-refine Neutron and X-ray reflectometry data.
• MPQC  - Provides atom and molecule property computations using independent Schrödinger equations.
• PyQuante  - Offers programs that facilitates quantum chemistry methods; and discusses features, highlights, and facts of the applications.
• SHB_Interactions  - Measures the strength of hydrogen bonds and other intermolecular interactions in drug-biopolimer complexes.
• WebMO  - Shows web interface packages for quantum chemistry applications.
• WinMopac  - Used for calculating semiempirical molecular orbital using MNDO, AM1, and PM3 methods.
• YAeHMOP  - Performs calculations and visualizations of molecular and extended materials on different dimensions.
• Zeta Potential  - Assists in the calculation of zeta potentials.
• Zori  - Used for the computation of atoms and molecules using the quantum Monte Carlo method.