Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

DIIS Extrapolation and Frozen in CCSDT

Dear Developers,

I've noticed that DIIS extrapolation (EXTRapolation keyword) is disabled by default in CCDSD.
However, it's effects are tremedous: with it, convergence is reached in about 30 iterations; without it - it can be 100 or more.

Thus, is there a reason for it to be disabled by default?

Also, CCSDT understands Frozen keyword, while it is not documented.

Thank you.
Andrew

Last edited by andrewshyichuk (2021-03-11 20:08:36)