Molcas Forum

Sergentu

Member

Registered: 2018-02-22

Posts: 3

[SOLVED] core orbitals in RAS1 and frozen

Dear Molcasers,

In core excited state calculations it is common to put the core orbitals into RAS1 and allow a single hole into them. Now, some publications (Chem Phys 2012, 395, 122-127 and JCP 2014, 141, 124116 ) point that these core orbitals can also be kept frozen meanwhile all the remaining orbitals are optimized (or at least this is what I remain with from reading the computational details). Checking the manual instructions it seems to me that this is not possible to be done, as only inactive orbitals can be left frozen. Anyone has another opinion than me?

Thanks in advance,
Claudiu.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] core orbitals in RAS1 and frozen

You can effectively freeze them by judicious use of the SUPSYM keyword: putting the RAS1 orbitals in their own symmetry group avoids rotations with anything else, so they are not optimized.

Sergentu

Member

Registered: 2018-02-22

Posts: 3

Re: [SOLVED] core orbitals in RAS1 and frozen

Yes that should do the trick! Thank you Ignacio

Regards,
Claudiu.