Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 87

QN activation threshold?

Dear Users,

How do I conditionally control activation of quasi-Newton in RASSCF?

The manual is scarce in that regard: QUNE, NOQUNE. And yet, looking at convergence steps, I feel like there is a controllable logic to which steps are QN.

And, I'd like to have that control. In particular, I want QN to get disabled at "later" stages of converging, and I do not want to go the way of "&RASSCF MAXITER 100; &RASSCF NOQUNE".

So, how do I do that?

Thank you