SMD/SM12 solvation model

Hi QChem community,

I’m trying to use the SMD solvation model to calculate a single point energy. Below is my input:
Screenshot 2024-04-24 at 1.49.25 PM

Although this input has SM12 as the solvent method, I get the same error using SMD. I get the following error:
Screenshot 2024-04-24 at 1.52.04 PM

Has anyone else encountered this issue or know how to resolve this?

Thank you!

Remove the equals signs from the $smx section

The equals signs are optional in $rem, and I never use them. Since I coded most of the $input sections that aren’t $rem, I think “superfluous = sign” never got added as an option. You’re the second person who’s contacted me after being tripped up by this, so maybe I should fix it…

hi, thanks for your prompt response. It worked after removing the equal to signs!

I have checked in a fix that will allow those equals signs, starting with v. 6.2.1.