Molcas Forum

rishu

Member

Registered: 2020-10-03

Posts: 25

Error in reading orbitals for RASSCF calculations

Hi
I am doing RASSCF calculation from previously converged orbitals. I am using the following keyword:

Fileorb=$CurrDir/initial_orbital.RasOrb

I have the initial_orbital.RasOrb file in my directory.

But I am getting the error:
RdVec: File /path_to_directory/initial_orbi not found!

Why it is taking the incorrect name for the input file.
I am giving initial_orbital.RasOrb but its taking initial_orbi and they throws out the error that this file is not found.
It is happening very frequently and sometimes, just by changing the directory it works and sometimes not.
I fail to understand the reason for this.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: Error in reading orbitals for RASSCF calculations

There's probably a length limit for the filename, and it gets truncated.

You could try something like:

* copy the file "here", i.e. in the WorkDir (note the dot at the end)
> copy $CurrDir/initial_orbital.RasOrb .
&RASSCF
  Fileorb=initial_orbital.RasOrb

rishu

Member

Registered: 2020-10-03

Posts: 25

Re: Error in reading orbitals for RASSCF calculations

Thanks, Ignacio. That helped.