Molcas Forum

Mukesh

Member

Registered: 2018-10-05

Posts: 10

Error in RASSCF

Hi

I am getting this error " RdOrd: ORDINT not opened" while running RASSCF. Can anyone help me troubleshoot this?

Thanks in advance

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Error in RASSCF

Did you run SEWARD?

Mukesh

Member

Registered: 2018-10-05

Posts: 10

Re: Error in RASSCF

I ran guess orbital calculation using the input file

"

> export MOLCAS_MOLDEN=ON
Title
test7
Charge
0
&GATEWAY
COORD
test7.xyz
BASIS
O.ANO-RCC...4s3p2d.,H.ANO-RCC...2s.,Dy.ANO-RCC...9s8p6d4f2g1h..
GROUP=NOSYM
ANGM
-0.062619375      0.000000000     -0.09740791
SDIPolar
AMFI
Douglas-Kroll
Cholesky
&SEWARD
&GUESSORB
PRMO
3
PRPOpulation

"

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Error in RASSCF

I'll rephrase: Did you run SEWARD on the same WorkDir, and did you make sure the WorkDir is not removed/cleaned between SEWARD and RASSCF?

ORDINT is a file created by SEWARD

Mukesh

Member

Registered: 2018-10-05

Posts: 10

Re: Error in RASSCF

I am running the Seward in another directory, due to limited available space in my home directory. But the ORDINT file is available in the working directory, not cleaned.

I am also getting this error in the guess calculation

"

      Basis set specifications :
      Symmetry species         a
      Basis functions          449

**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
      Cholesky vectors        1876

".

Does this have anything to do with the error in the RASSCF step?

Mukesh

Member

Registered: 2018-10-05

Posts: 10

Re: Error in RASSCF

If it is being cleaned and not present in the working directory then what should be done?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Error in RASSCF

Do you also have the RUNFILE and all the other files in the WorkDir? Did you run GATEWAY again before RASSCF? If you did, was it with the same options as before?

Mukesh

Member

Registered: 2018-10-05

Posts: 10

Re: Error in RASSCF

These are the files I have in the working directory after running GATEWAY once (guess orbital single point calculation),

"

auto.env              findsym.std           molcas_info           rc.local              test6.GssOrb          test6.OneInt          test6.RunFile         xmldump               
findsym.inp           molcas.env            pid                   stdin                 test6.Guessorb.Input  test6.OneRel          test6.Seward.Input    
findsym.out           molcas.env.bak        rc.global             test6.Gateway.Input   test6.NqGrid          test6.OrdInt          test6.SymInfo

"

I have not run the GATEWAY again before RASSCF. I even tried running in the different working directory for different jobs.

patrashantigopal@gmail.co

Member

Registered: 2021-12-22

Posts: 2

Re: Error in RASSCF

I am getting the error: " RdOrd: ORDINT not opened". How to solve?

Here is the input:

&GATEWAY
  Title
    3-Cor-TZVP
  Charge
    2
  Coord
   3-Cor-TZVP.xyz
  Group
  NoSym
  Basic set
  C.ANO-RCC...4s3p2d1f.,H.ANO-RCC...3s2p1d.,Dy.ANO-RCC...8s7p5d3f2g1h.
  ANGM
   -1.766900000      -0.416976000      -0.339676000
  SDIPolar
  AMFI
  Dougla-Kroll
&SEWARD
  Cholesky
&GUESSORB
  PRMO
    3
  PRPOpulation
>export MOLCAS_MOLDEN=ON
&RASSCF
  Spin
    6
  Inactive
    110
  Nactel
    9 0 0
  Ras2
    7
  Alter
    7
    1 111 101
    1 112 102
    1 113 103
    1 114 104
    1 115 105
    1 116 106
    1 117 107
  CiRoot
    21 21 1
&RASSI
  Nr of JobIph
  1 21
  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
  Spin
  MEES
  Properties
    3
  'AngMom' 1 'AngMom' 2 'AngMom' 3
 SOProperties
   3
 'AngMom' 1 'AngMom' 2 'AngMom' 3
&SINGLE_ANISO
  MLTP
    8
    2 2 2 2 2 2 2 2 
  CRYS
  Dy
  UBAR
  TINT
  0.0 300 50 1