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Unfortunately computational quantum chemistry still dominated by proprietary software, like the infamous Gaussian. It seems physicists have better open source t
by Qem 2y ago
Unfortunately computational quantum chemistry still dominated by proprietary software, like the infamous Gaussian. It seems physicists have better open source tools and culture,by comparison.
- StableAlkyne 2y agoGaussian's main advantage is the GUI! If you need a gaussian basis set code, nwchem exists! Orca is another one. If you need a plane wave code but don't want to shell for VASP, Quantum Espresso is awesome, and easy to compile. Then there's CP2k, whose gaussian basis with planewave auxiliaries are pretty decent at molecular dynamics boxes. And to set up structures in a GUI, Avogadro is very useful for molecules. VESTA is great at crystals if you are willing to do a little math. And in Python, ASE and Pymatgen will do everything else that the GUI can't. Don't get me wrong, Gaussian is a fantastic program, and their developers deserve every penny - but there's no scientific reason you can't use free codes! IMO, the big limiter to open science in computational chemistry isn't the codes. It's the lack of computer power the average consumer has.
- isoprophlex 2y agoMany of the DFT calculations I needed for my PhD thesis were done in NWChem. Out of spite? Not really, but it did make me feel good to use something non-proprietary.