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I wonder, what software packs / environments are available for chemical reaction simulation. The goal is to learn or just rehearse some basic knowledge in chemistry. I suppose there should be some to buy but are there any open source projects dedicated to this?

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    $\begingroup$ What sort of reaction simulation do you mean? Permeakra's answer covers simulation of collections of molecules using electronic structure theory, but if you're thinking rather simpler things like 5 ml of HCl + 5 ml of NaOH -> X pH, something like Crocodile Chemistry would be more what you're looking for (but isn't open source). $\endgroup$ – Aesin Aug 9 '12 at 13:57
  • $\begingroup$ Thank you for suggestion. The reason I am asking is to get overview of existing sw for mere humans (not for professional usage of course); I have never used any and wanted to rehearse in chemistry on another level (not just using books) $\endgroup$ – pmod Aug 9 '12 at 14:49
  • $\begingroup$ Oh, it turns out, in fact, that the packages that used to be called Crocodile Chemistry, now called Yenka Chemistry, seem to offer free home licenses for personal, non-commercial, non-academic use only, so you might want to take a look if relatively uncomplicated macroscopic modelling is what you're interested in. $\endgroup$ – Aesin Aug 9 '12 at 15:29
  • $\begingroup$ Pmod, it would be helpful if you would be more specific in your question as to the topics and level that you need. Thanks. $\endgroup$ – jonsca Aug 10 '12 at 2:49
  • $\begingroup$ Please see meta.chemistry.stackexchange.com/questions/73/… $\endgroup$ – ManishEarth Aug 11 '12 at 7:20
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If you mean finding saddle point, then you should consider Gamess and Quantum Espresso packages: free, stable, mature packages, useful for molecule simulations and estimating reaction barriers. They, however, have to be manually compiled and require some skill to setup, as they are meant to be used in POSIX environment (various UNIX clones), not windows, and does not have user friendly result viewer or job builder/scheduler. It is not a problem for experienced linux user, though...

I'm currently using quantum espresso and I found it useful for my cases.

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  • $\begingroup$ What level of theory are they based on? $\endgroup$ – Canageek Aug 8 '12 at 21:30
  • $\begingroup$ gamess allows Hartree-Fock, mp2 and dft calculations and several ultra-fine method in gaussian-type basis sets with optional pseudopotencial and relativistic corrections. Quantum espresso implements dft in plane-wave basis set with mandatory pseudisation and periodicity. Both have experimantal branch with GPGPU support $\endgroup$ – permeakra Aug 9 '12 at 3:03
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    $\begingroup$ And it is free? Why do people pay so much for Guassian? Also be careful publishing with it. Guassian has a reputation for blackballing anyone who publishes with other software. $\endgroup$ – Canageek Aug 9 '12 at 13:39
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    $\begingroup$ gamess is free for academic and personal usage. It requires registration, but nothing more. For commercial usage one have to by license. Quantum Espresso is GPLed. To my knowledge, Gaussian has not critical advantage in timing, but it implements more advanced features. For example, when I used gamess last time, it didn't have analytic second derivatives for energy in default dft code and calculation of vibration spectra with dft was painfully slow. $\endgroup$ – permeakra Aug 9 '12 at 14:30
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    $\begingroup$ @Aesin Ah, someone from MSU that said their university didn't have a licence because a prof had published with a rival software package, so Gaussian wouldn't sell to them any more. $\endgroup$ – Canageek Aug 9 '12 at 17:14

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