During the SAPT2 calculation, Psi4 is showing an error that the 6-31+G(d,p) basis set is not defined for cobalt atom. However, in Gaussian same basis set is working for the cobalt-containing complexes during structure optimization. Is there any alternative way to do the SAPT2 calculation with the same basis set?
Dear Akshay Kumar Sahu ,
According to a precious website, 6-31+G(d,p) basis set seems not to be defined for Cobalt atom:
https://www.basissetexchange.org/
I don't know how the Gaussian algorithm works when dealing with unknown basis-set for certain elements but I already encountered it with no problem in optimization!
Maybe you could reoptimize your structure with a similar basis-set like Def2-SVP starting from your optimized structure? This basis-set is defined for Cobalt. Concerning new basis-sets that are not implemented in Psi4, you could have a look on this link:
https://psicode.org/psi4manual/master/basissets.html#sec-basisuserdefined
I incorporated some basis-sets in the past with this method.
Hope this could help you!
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