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Theoretical Chemistry

Lund University

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Software

Faunus

Faunus is a free, object oriented library for classical molecular simulations written in C++/Python. Besides handling macromolecular solutions in various ensembles such as NVT, μVT, NPT, Faunus also covers more excotic topics such as proton fluctuations, arbitrary parallel tempering and hyperspherical geometry.

For more information please visit the Faunus homepage. 

Molcas

MOLCAS is a quantum chemistry software which allows an accurate ab initio treatment of very general electronic structure problems for molecular systems for ground and excited states. MOLCAS is able to perform standard single reference calculations, like HF, DFT, MP2, CC, CPF etc. but also multi reference calculations, such as CASSCF, CASPT2 and RASPT2 for problems such as heavy metals, photochemistry, etc. For more informations, please visit the Molcas homepage.

 

 

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