Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.


Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2018-08-22 17:49:00

Registered: 2017-12-26
Posts: 17

RASSCF convergence issue


I'm trying to do a RASSCF calculation with a large active space and experiencing convergence problems. I have included Levshift 1.0, however this doesn't seem to make much difference. During the RASSCF convergence, the running process goes into a sleeping state and the call being made by the process is futex(0x2b6195e8f784, FUTEX_WAIT_PRIVATE, 1, NULL).

Could someone please advise me.


Board footer

Powered by FluxBB

Last refresh: Today 11:13:41