4
$\begingroup$

As the question states, can one use the basis sets of Ahlrichs and coworkers (e.g. def2-SVP, def2-TZVP, ...) with diffuse functions (e.g. def2-TZVPD) in Gaussian?

The regular basis sets have been implemented, but not the diffuse functions according to their homepage. Is there some other way to access diffuse functions for these basis sets in Gaussian?

$\endgroup$
4
$\begingroup$

If they are not in Gaussian yet, there won't be keyword to include these diffuse functions, but you can add them manually to your jobs.

You can find the basis set specification for def2-TZVPD for the atoms you are interested from the Basis Set Exchange. From there, you can either just insert the diffuse functions after your molecule specifications using the keyword Extrabasis or just insert the whole basis manually using the gen keyword where you would normally put the name of the basis set.

| improve this answer | |
$\endgroup$
  • 2
    $\begingroup$ Judging from how long it took them to 'implement' the regular def2 basis sets, I guess this will be the correct answer for quite a while. $\endgroup$ – Martin - マーチン Dec 14 '18 at 18:15

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.