Using engine='geometric'

I tried to use geomeTRIC instead of the optking optimizer, using the example inputs given in the chapter “Interface to geomeTRIC” of the manual.

However, there seem to be no difference in the output file - whether I put in the engine=‘geometric’, optimizer_keywords=geometric_keywords into the optimize directive or not.

Do have to initialize sth before this works? Or is this another dumb error of mine?

Any hints appreciated,

Per the guidelines for topics, the first question is: what version of Psi4 are you using?

Ah sorry. I always forget this obviously necessary piece of information.
It’s Psi4 1.3.2 (Git: Rev {HEAD} ecbda83) on SL 7.4. I used ‘conda install psi4’ to set up my environment.


That would do it. Support for the geometric engine was added last April, and 1.3.2 is about a year before that. You need a newer version of Psi4. After that, the example inputs should work.

In terms of “which version should I use”, the first 1.4 release candidate came out a few days ago and is available on the nightly channel. That said, there’s a subtle bug in our integral engine introduced back in November. If you use a Psi4 version after that PR (such as currently nightly), you may want to set ints_tolerance 0.0. In some cases, not doing so leads to SCF convergence failure. This will be fixed before the official 1.4 release.

Perfect - thanks a lot for the quick response!