Can spherical and cartesian basis sets be mixed in an NWChem calculation?
Just Got Here
7:04:10 AM PDT - Thu, Oct 2nd 2014
I recently screwed up and did not specify spherical in some aug-cc-pVTZ optimizations. After reading the basis set manual section it was unclear to me whether or not you could mix spherical and cartesian basis sets in the same calculation. My guess is you can't, but would appreciate a definitive answer. Thanks, Bill

Forum Vet
1:56:20 PM PDT - Thu, Oct 2nd 2014
No, you cannot mix spherical and cartesian basis sets in the same calculation


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