Controlling projection of translations and rotations

1

I’d like to enforce the projection of all translations and rotations when I get this message:

  Based on options and gradient (rms=1.22E-02), recommend projecting translations and not projecting rotations.
hessian() will perform frequency computation by finite difference of analytic gradients.
...
    Translations projected? 1. Rotations projected? 0.

I see TRV in the guts of psi4.driver.qcdb.vib, but don’t know more than that.

2

The magic keyword you need in current Psi is right here. Set FD_PROJECT to true or false, depending on your needs.