# free chemist

of the hour:

Reinhard Maurer

Best viewed with

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###### 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.

###### Program Package for ab initio Electronic Structure Calculations

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

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

###### All-in-one Computational Chemistry package

###### Software package for DFT and HF calculations on periodic systems.

###### 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.

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

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

###### 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.

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

###### PQS ab initio quantum chemistry suite of programs.

###### SpartanModel is an "Electronic Model Kit".

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