Hello everyone,
I have created the wfn file from Gaussian 09 package. So, when I submit the file in AIM2000 software. I encounter an error as "Error is CO value". Can anyone explain it to me why this error is being produced and how to solve this?
Thank you so much in advance.
Hello,
Without having much information to go on I'm not sure that my answer will be helpful in anyway. Still I'm adding it anyway. If you're using any ECP basis set (e.g LANL2DZ), you should use .wfx file (extended wavefunction file) and not .wfn for AIM analysis .wfx file can be generated easily by gaussian09( since rev B.01 and above) in a similar fashion (output=wfx).
Hello Sir @TurbasuSengupta,
The basis set I used was B3LYP/6-31+G(d,p) with PCM. I have 6 wfn files which produced by the same usuals via GAUSSIAN09. Among them 3 managed to produce the AIM results but the rest 3 shows an error as I stated earlier.
Hello,
I dont have any hands on experience with AIM2000. If the issue has not been resolved, My suggestion will be that you should test different software packages, like AIMALL or Multiwfn (free). Assuming that all your wfn files have no issue, AIM calculations with Multiwfn (http://sobereva.com/multiwfn/) is very straight forward. The manual is also detailed and easy to understand.