Determine Chelp charges and switch basis sets

[hechinger]

Hello,

I would like to do obtain the Chelp point charges fitted to the electrostatic potential. Up to now, I only found ways to obtain Mulliken charges or MK charges. Is there a way to determine charges according to the Chelp-Scheme?

Moreover, is it possible to use a different basis set for the charge fitting than for the geometry optimization (i.e. TZVP for optimization and aug-cc-pVTZ for a single point calculation to fit the charges)? And can this be done within a single control file?

Thank you very much for your help!

Best regards,

Manuel

[andreas]

Hi Manuel,

as far as I can see (also browsing the source code), the Chelp scheme is not supported. You can get Kolman ESP point charges (see manual).
And yes, of course you can first do a TZVP optimization and then use aug-cc-pVTZ for single point calculations. But, this can only be
done with two different control files.

Best wishes,

 Andreas