is there any alternate for Gaussian software for geometry optimization of larger molecules and also to predict the spectra like UV,IR NMR?
Dear Amshumali,
There are many more. Some are commercial and others are free for academics. To name a few are below:
Commercial: Spartran, HyperChem, etc.
Free: ORCA, Gamess, Firefly etc.
You can google them for more info..
For a very comprehensive list, see: https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
All the spectra you mentioned are relatively easy to get, so most of QM software will be able to do them. The ones that are probably most popular are: jaguar (commercial), dalton, orca, gamess and nwchem.
You can use Chemshell (QM/MM based Calculation) and Dmol3 software for your calcultion.
Dear Amshumali,
I think that a very good option is the gamess, not only for the free license. The main advantage is the good synergy in learning obtained between the knowledge of gaussian and gamess.
Furthermore, GAMESS has a huge independent mailing list, always willing to help out!
Hi, an option is to use Gabedit linked to Gamess.
Gabedit is a nice and free graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem ;
see: http://gabedit.sourceforge.net/
Please, can you share with us one of them which have free license, urgently
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