Molcas Forum

Imon jyoti Dutta

Member

Registered: 2023-03-31

Posts: 3

Seward calculation related error.

I am facing an error like " Non-zero return code " in my step 1 Guessorb calculation in Open Molcas. Can anyone please suggest how to solve this error?

Imon jyoti Dutta

Member

Registered: 2023-03-31

Posts: 3

Re: Seward calculation related error.

Hello everyone,
I got stuck in the Guessorb calculation in the Open Molcas. Could you please help me to resolve the issue? I am attaching my input file and the error herewith. It will be really helpful if you can help me. Thank you!

Input file

&GATEWAY
    Title
     Tb1-Re2Tb3
    Charge
     -2
    COORD
    Tb1-Re2Tb3.xyz
    GROUP
    NOSYM
    ANGM
     -2.714367    9.630461    8.875092
    AMFI
    Douglas-Kroll
    SDIpolar
  &SEWARD
    Cholesky
  &GUESSORB
    PRMO
      3
    PRPOpulation

Error in the output file

--- Start Module: gateway at Sat Apr  8 16:44:53 2023 ---
--- Stop Module: gateway at Sat Apr  8 16:44:54 2023 /rc=127 ---

.########################.
.# Non-zero return code #.
.########################.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Seward calculation related error.

Your problem is already in Gateway. Without the xyz file I cannot test it, but if you didn't specify any basis set, it will use ANO-S by default, and there's no such basis for Re or Tb in the library...