Molcas Forum

jiang663

Member

Registered: 2022-03-01

Posts: 5

About RASSCF in relaxed scan, relaxed scan itself and copy files

Hi,

I just have a question about RASSCF in relaxed scan in the Openmolcas:

> export MOLCAS_PRINT=VERBOSE
> FOREACH D in (2.2,3.2,4.2)
> export MOLCAS_SAVE=INCR
> FOREACH D in (60,62,64,66)
&GATEWAY
  ...
basis
6-31G
NoCD
group=c1

  Constraints
    d = Dihedral C1 N2 N3 C4
   Values
    d = $D
  End of Constraints

  > DO WHILE
    &SEWARD
    &SCF
    &SLAPAF
  > END DO

&RASSCF
nActEl=8
CIRoot=2 2;1 2;1 1
Inactive=14
Ras2=7
PRSD
ORBListing=ALL
> COPY $Project.rasscf.molden pyrrole_$D.rasscf.molden
> COPY $Project.Opt.xyz pyrrole_$D.Opt.xyz

> END FOREACH

In this case, I have several questions:
(1) I want to do relaxed scans on the coordinate, should I put &RASSCF code inside the do-while loop? since I read the manual, and I didn't find RASSCF is required in the loop (maybe I am wrong).
(2) If I want to do for-reach loop with more value, is there any simple way to write the array?
(3) In terms of copy, I tried these command but it seems not working. I write code in the input file, and I execute the command by

pymolcas pyrrole.input > pyrrole.log

However, there is still no copied file output. should I put "COPY" command outside or anything else?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: About RASSCF in relaxed scan, relaxed scan itself and copy files

(1) &SLAPAF (in the the do-while loop) will perform a geometry relaxation using the last  computed method. In your case that's Hartree-Fock (&SCF). If you want to relax on the CASSCF surface, you should put  &RASSCF inside. As you have it now, you're doing CASSCF//HF (CASSCF single point on HF optimized geometry).

(2) You could have a range expression and then use >EVAL:

> FOREACH I in (1..10)

  > EVAL D = 2*$I

  * Now use $D as you would with an explicit FOREACH

> END FOREACH

(3) Commands in a calculation are run at the scratch directory ($WorkDir), your copied files are probably there, if it wasn't clean up. You can copy your files elsewhere by specifying the full path ($CurrDir is defined to the location of the input file):

> COPY $Project.rasscf.molden $CurrDir/pyrrole_$D.rasscf.molden