Molcas Forum

juno

Member

Registered: 2019-03-13

Posts: 11

not reading *.GvOrb file in RASSCF module.

I tried to run a CASSCF calculation on a benzene molecule after selecting the active space, using LUSCUS.
Following was my input for this run:

&GATEWAY
  coord=benzene.xyz
  basis=ANO-S-VDZ
  group=C1
&SEWARD
&RASSCF
  LUMORB=$CurrDir/benzene1.dos.GvOrb
  Spin=1
  Charge=0
&GRID_IT
  ASCII
  name
  output

I have checked the GvOrb file, and the typeindex are proper in that as I needed for (6,6) active space.
But in log file, it does not seem to be reading this as the input for calculation, as I am getting active space having 0 orbitals and the following warning in the start of RASSCF module:

ChkIfKey Warning: The following line seems intended
  to give some keyword input, but was not recognized:
  '`ÆÁ%þ^?^@^@^@Jvj2<99>Å^Bàç>^A^@^@^@^@¹+~7«*^@^@'
  Spelling or syntactic mistake? Ignored!

What could be the issue in the run ?

MaxParadiz

Member

Registered: 2019-09-01

Posts: 22

Re: not reading *.GvOrb file in RASSCF module.

Can you try changing "LUMORB=" to "FILEORB="?

Also, could you post your GvOrb file? The first few lines and the last few lines would be enough.

juno

Member

Registered: 2019-03-13

Posts: 11

Re: not reading *.GvOrb file in RASSCF module.

I tried again, and it worked. It worked changing several things (one thing at a time). Following are the final changes that made it work:

1. I must save the file name as "benzene.GvOrb" and not benzene1.GvOrb (may be because I am not using Title keyword in RASSCF module) or benzene1.dos.GvOrb
2. I had to delete some initial lines from the saved *GvOrb file that contained the information about the coordinates of the structure. (This I did because I checked the format of other INPORB files: GssOrb and ScfOrb). I tried this and it worked.

I think, these things should be taken care of.