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[[Category:Software]][[Category:Chemistry]][[Category:Structure]] ...properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and m

[[Category:Chemistry]]

[[Category:Software]][[Category:Chemistry]] ...are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing reso

[[Category:Software]][[Category:Chemistry]] CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulat

[[Category:Software]][[Category:Chemistry]][[Category:Simulation]] CHARMM (Chemistry at HARvard Macromolecular Mechanics):

[[Category:Software]][[Category:Modeling]][[Category:Chemistry]] |{{#vardefine:url|http://www.quantum-espresso.org}}

MOPAC[1], the Molecular Orbital PACkage, is software for performing quantum chemistry calculations based on semiempirical thermochemistry models (e.g. AM1, PM3,

[[Category:Software]][[Category:Chemistry]] TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Rei

*sqm and Quick: semiempirical, DFTB, and ab initio quantum chemistry codes, for stand-alone calculations or in QM/MM

[[Category:Software]][[Category:Chemistry]] ...tomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

[[Category:Software]][[Category:Chemistry]] VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave

[[Category:Software]][[Category:Chemistry]] Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrat