Molcas Forum

LucaBabetto

Member

Registered: 2018-11-21

Posts: 31

RASSCF ITERations

Hello,

I'm running OpenMolcas and I want to increase the number of RASSCF iteration cycles from the default (200, 100) to something higher.

In the Molcas manual, it is said this can be done by putting in the &RASSCF module the following:

ITERations = 500 100

But in the output file, it seems the program is ignoring this, as it leaves the default 200 and 100:

RASSCF algorithm: Conventional
Maximum number of macro iterations        200
Maximum number of SX iterations             100

How do I fix this?

Thank you

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: RASSCF ITERations

I think the documentation already says that 200 is the maximum.