Khurshid Ayub

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Questions related from Khurshid Ayub

I am looking for some help on the basis set for Gaussian 09 from EMSL Basis set exchange. Can anybody help?

I am currently using Gaussian 09, I need to run a calculation on pcS-0 basis set and I tried to copy the basis set from EMSL basis set exchange but I could not use it. I always got error in my...

10 October 2014 6,658 5 View

Can we use (and under which conditions) a geometry obtained from IRC calculations?

Or can we report a structure with an RMS gradient of 1 x 10 power -4? During full optimization of metal complex (from IRC), I end up with a proton shifted structure (between ligands). This proton...

03 March 2014 6,056 2 View