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Hi! Strictly speaking, the choice depends on your task. Personally I almost always prefer ORCA due to its robustness. Moreover, since the introduction of analytical Hessian in one of its latest versions ORCA has became a real general-purpose quantum-chemical tool. Another great advantage of ORCA applicable to DFT methods is a good choice of Resolution-Of-Identity schemes. The only disadvantage I see in this package is that it does not support BSSE-corrected gradients for geometry optimization, and, less important, that they do not provide users with the binaries of the latest version for 32-bit Windows platform. On the other hand, my experience with NwChem indicates that his package can only be good if you run Linux, since the compilation of NwChem for, e.g., Cygwin (to run it under Windows) is a nightmare. My _personal_ experience is also that NwChem is much less stable if compared to ORCA - however, publications indicate that this does not prevent NwChem from being VERY widely used by researchers. Hope this helps... Best whishes Tymofii -- Tymofii Nikolaienko, Ph.D., Faculty of Physics, Taras Shevchenko National University of Kyiv (Ukraine) 09.01.2015 14:57, Henrique Junior henriquecsj]~[gmail.com wrote:
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