|hope college > natural sciences > csm|
Computational Chemistry Software
Aces2 - Coupled Cluster and Many Body Perturbation Theory methods
AMBER - Assisted Model Building and Energy Refinement is a suite of tools for building, running, and analyzing a variety of molecular dynamics-based calculations.
CHARMM - Chemistry at HARvard Macromolecular Mechanics is a suite of tools for building, running, and analyzing a variety of molecular dynamics-based calculations.
Gamess - General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
Gaussian 03 Starting from the basic laws of quantum mechanics, if predicts the energies, molecular structures, and vibrational frequencies of molecular systems
Gaussian 98 Previous release
Matlab - A powerful computing environment for numeric computation, algorithm development, data visualization, and data analysis.
Molpro - Quantum chemistry package, with emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.
Mopac - A general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions.
Qchem - Modern ab initio electronic structure program, is capable of performing first principles calculations on both the ground and excited states of molecules.
WebMO - A World Wide Web-based interface to many of the computational chemistry packages listed above.
MODELLER is a computer program that models three-dimensional structures of proteins and their assemblies by satisfaction of spatial restraints.
ORCA is a flexible, reasonably efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules.