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338 Database entries




Ratings:    46  votes

ORCA

An ab initio, DFT and semiempirical SCF-MO package


Ratings:    3  votes

mopac7

MOPAC7 is a semi-empirical quantum-mechanics code.


Ratings:    3  votes

PyQuante

PyQuante is an open-source suite of programs for developing quantum chemistry methods.


Ratings:    3  votes

ghemical

Ghemical is computational chemistry package.


Ratings:    0  votes

B-BOP

B-BOP (a program package for Block Bond-Order Potential method) is a program package for performing O(N) tight-binding (TB) calculations of molecules and bulks, based on block bond-order potential method within semi-empirical TB models.


Ratings:    0  votes

Steric

A Program to Calculate the Steric Size of Molecules about a Point in terms of their Cone Angles and Solid Angles, as well as their total Volumes and Projected Areas.


Ratings:    0  votes

YAeHMOP

Yet Another extended Huckel Molecular Orbital Package (YAeHMOP).


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