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338 Database entries




Ratings:    1  votes

Q-Chem

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.


Ratings:    2  votes

TURBOMOLE

Program Package for ab initio Electronic Structure Calculations


Ratings:    2  votes

Gaussian

provides state-of-the-art capabilities for electronic structure modeling.


Ratings:    4  votes

Materials_Studio

Materials Studio offers user-friendly access to a complete range of computational materials science methods.


Ratings:    1  votes

HyperChem

All-in-one Computational Chemistry package


Ratings:    0  votes

CRYSTAL

Software package for DFT and HF calculations on periodic systems.


Ratings:    0  votes

GAMESS-UK

GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations.


Ratings:    0  votes

HONDO95

HONDO/95 is one of the most developed Ab Initio computational systems available in the world today.


Ratings:    0  votes

Jaguar

Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems.


Ratings:    0  votes

Molcas

The basic philosophy behind MOLCAS is to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states.


Ratings:    0  votes

Molpro

Molpro is a complete system of ab initio programs for molecular electronic structure calculations.


Ratings:    0  votes

Parallel-Quantum-Solutions

PQS ab initio quantum chemistry suite of programs.


Ratings:    0  votes

Spartan

SpartanModel is an "Electronic Model Kit".


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