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Aces II
... is a program product of the Quantum Theory Project. University of Florida - [USA > e] CASTEP
... is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules - [UK > e] ChemShell
... is a computational chemistry environment, based on the Tcl interpreter. While it supports standard quantum chemical or force field calculations, its main strength lies in hybrid QM/MM calculations. The concept is to leave the time-consuming energy evaluation to external specialised codes, while ChemShell takes over the communication and data handling - [UK > e] Columbus
... is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules - [A > e] Dalton
... is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory - [NO > e] DeMon
A software package for density functional theory (DFT) calculations - [e] DGAUSS
Computational chemistry package - [e] Dirac Program Package Homepage
... is a FORTRAN (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian - [DK > e] Dmol
... is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical code for research in the chemicals and pharmaceutical industries - [USA > e] GAMESS
The General Atomic and Molecular Electronic Structure System (GAMESS) is an ab-initio quantum chemistry code - [D > e] GAUSSIAN
Gaussian 03 is the latest in the Gaussian series of electronic structure programs. Gaussian 03 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest - [e] Gaussian Basis Set Order Form
... allows you to extract Gaussian basis sets, and any related effective core potentials, from the Molecular Science Research Center's Basis Set Library - [USA > e] Jaguar
... is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems - [USA > e] MOLCAS
... is a research product and it is used as a platform by the Lund quantum chemistry group in their work to develop new and improved computational tools in quantum chemistry - [SE > e] MOLPRO
Quantum chemistry package. Molpro is a complete system of ab initio programs for molecular electronic structure calculations - [UK > e] MOLSCAT
... is a code for quantum mechanical (coupled channel) solution of the nonreactive molecular scattering problem - [USA > e] MPQC
... is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation - [CA > e] NWChem
... is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters - [e] OC++
... is a Linear Scaling Quantum Chemistry software based on the Divide and conquer method - [F > e] PiSystems XTE
The fastest, most reliable and at the same time most user-friendly quantum-chemical program for the calculation of electronic spectra and colours of organic molecules as well as for the support in synthetic science - [CH > d, e] Psi 3.0
The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules - [USA > e] PyQuante
... is an open-source suite of programs for developing quantum chemistry - [e] Q-Chem
... is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods - [USA > e] Quantum Mechanics Software
Listing by NetSci - [USA > e] Siesta
... is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids - [ES > e] Spartan
... is an "Electronic Model Kit". Making use of computer technology, SpartanModel replaces the "plastic models" used by past generations of organic chemistry students, and extends the utility of molecular models in chemistry education - [USA > e] Turbomole
... is a powerful Quantum Chemistry (QC) program package - [D > e]
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