Is it possible to perform gaussian calculations using molecular structure downloaded from chemspider or pubchem? The active pharmaceutical ingredient I am working has complex structure and I am unable to draw it, major concern is the accuracy of the results. Also how guide me how to select the basis set.
Thank You
Yes, you can. If you download the structures in any Gaussian readable format, you will be able to run the calculations. Gaussian will not show any error unless the structure has any problem in it.
Md. Mahbubur Rahman Thank you. One more how to select the best basis set?
Arun Kumar, This is a really tough question to answer. The selection of the basis set depends mostly on what you calculate.
Please go through previously asked questions on RG and review the literature regarding your experiment.
https://www.researchgate.net/post/What_basis_set_can_I_select_for_optimization_on_Gaussian
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