Scientific Archives - Page 42 of 59

Psi4 – quantum chemistry software package

Psi4 is a suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations.

The General Atomic and Molecular Electronic Structure System (GAMESS) is a free and open source general ab initio quantum chemistry package.

MPQC (Massively Parallel Quantum Chemistry Program) is software that computes properties of atoms and molecules from first principles.

NWChem is an ab initio computational chemistry software package that is suitable to perform complex calculations on molecular structure.

Avogadro is an advanced open source molecular editor designed for cross-platform use in computational chemistry, and other areas.

PyMOL is a molecular graphics system designed for real-time visualization and molecular graphics images and animations.

CP2K is a free and open source quantum chemistry and solid state physics software package that can perform atomistic simulations.

Open Babel is a version of the Babel chemistry file translation program. Convert, analyze, or store data from molecular modeling.

Gabedit is a graphical user interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC, PCGamess and Q-Chem computational chemistry packages.

Jmol is a Java viewer for three-dimensional chemical structures with features for chemicals, crystals, materials and biomolecules.