Molcas Forum

micat

Member

Registered: 2024-06-16

Posts: 4

restart rasscf

Hi,

I want to recalculate rasscf because it didn't converge.
I think I can use JobIph for it. But I couldn't find JobIph in the output files after first rasscf calculation.

-Input File (pegamoid was used to make InpOrb.):

>> export MOLCAS_MEM=4000

&gateway
Coord
  2
----
cartesian coordinates
----

Basis=ANO-RCC-MB
Group=Nosym
RICD



&SEWARD
&RASSCF
ciroot  = 2, 2, 1
FileORB=X.InpOrb

-Output files:

X.InpOrb  xmldump                  X.rasscf.molden.2
X.GssOrb                 X.RasOrb                 X.RICDLib
X.guessorb.h5            X.RasOrb.1               X.SpdOrb.1
X.guessorb.molden        X.RasOrb.2               X.SpdOrb.2
X.inp                    X.rasscf.h5              X.status
X.LoProp.molden          X.rasscf.molden
X.LprOrb                 X.rasscf.molden.1

Could you please tell me how to do ?

Thank you very much in advance.

Regards,
Michiko

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: restart rasscf

If it didn't converge, there's probably something wrong and restarting may not help. The JobIph file is kept in the scratch directory, you can copy it elsewhere with this in your input file:

> copy $Project.JobIph $MOLCAS_OUTPUT

You can also use the rasscf.h5 file as you would use the JobIph file. I'm not sure any of them is really usable if a calculation did not converge.

micat

Member

Registered: 2024-06-16

Posts: 4

Re: restart rasscf

Thank you so much Ignacio !! I understand.