How fix the message " illegal primitive type " when open wfn file using AIM2000

How To
#1

Hello
I am trying to calculate a wfn of Mo2CrTe2(CO)10 compound. The job terminates successfully however when I try to open the wfn file using AIM 2000 I get an error message that says ‘illegal primitive type’.
Has anyone seen this problem before, and if so, would you know how to fix it?

#2

I do not use AIM. One wild guess is that if “primitive” means “Gaussian primitive”, then I know that certain visualization programs (e.g., MolDen) won’t work with spherical harmonic Gaussians, only with Cartesians. Depending on what basis set you use, Q-Chem may default to one or the other but you can force the use of Cartesian Gaussians by putting

purecart 2222

into the $rem section. Alternatively, you can force the use of spherical harmonics using

purecart 1111

I would try the job both ways and see if one of these produces a readable .wfn file. Again, this is only a wild guess.

#3

Hi jherbert
Thanks for answer

I used QZP-DKH basis set to generate wfn file using Cartesian Gaussians but when I tried to open the file using AIM 2000 I got an above error message

#4

Another possibility (if that message is indeed referring to Gaussian primitives) is that AIM2000 can’t handle high angular momentum functions. Try systematically removing the highest angular momentum functions from the basis and see if that fixes the problem.