Run BSSE with PBE-def2-QZVPPD

[prasanta13]

Hi there, I am using Tmole 7.5.
I want to calculate bsse corrected interaction energy in PBE/def2-QZVPPD for benzene dimer.
I did the following by running define
a coord > frag > on > x > 1 > 12 > 1 > x > 13 > 24 > 2 > q > * > b > all def2-QZVPPD > * > eht > default > dft > (PBE, grid m5, on) > ri (on) *

Afterwards, I ran jobbsse -ridft which produces multiple files and shows
```

Code: [Select]

/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi
convgrep will be taken out of the TURBODIR directory

 bsseenergy (mozart) : TURBOMOLE rev. V7.5.0 compiled 13 Jun 2020 at 23:29:25
 Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe


    2022-01-28 15:49:50.083

 1 2

 ..............................................................................
               this is a RI-DFT calculation (modules ridft/rdgrad)
 ..............................................................................
 prepare runfile: supermol/runcalcs
 prepare runfile: 1_ghosts/runcalcs
 prepare runfile: 2_ghosts/runcalcs
 prepare runfile: monomer1/runcalcs
 prepare runfile: monomer2/runcalcs
 prepare runfile: supermol/runcalcs


    ------------------------------------------------------------------------
         total  cpu-time :   0.03 seconds
         total wall-time :   0.03 seconds
    ------------------------------------------------------------------------

   ****  bsseenergy : all done  ****


    2022-01-28 15:49:50.097

 bsseenergy ended normally
Frag 1 1_ghosts
 define ended normally
Frag 2 2_ghosts
 define ended normally
 define ended normally
 define ended normally
 define ended normally
 
------------------------------------------------------------------------
   ghost monomer 1
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft > ridft.out.1_ghosts
running in directory 1_ghosts
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 120: source: not found
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 273: Syntax error: "(" unexpected (expecting "done")
 
------------------------------------------------------------------------
   ghost monomer 2
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft > ridft.out.2_ghosts
running in directory 2_ghosts
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 120: source: not found
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 273: Syntax error: "(" unexpected (expecting "done")
 
------------------------------------------------------------------------
   monomer 1
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft > ridft.out.monomer1
running in directory monomer1
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 120: source: not found
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 273: Syntax error: "(" unexpected (expecting "done")
 
------------------------------------------------------------------------
   monomer 2
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft > ridft.out.monomer2
running in directory monomer2
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 120: source: not found
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 273: Syntax error: "(" unexpected (expecting "done")
 
------------------------------------------------------------------------
   supermolecular calculation
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft > ridft.out.supermol
running in directory supermol
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 120: source: not found
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft: 273: Syntax error: "(" unexpected (expecting "done")
------------------------------------------------------------------------
      evaluation of counterpoise-corrected results
------------------------------------------------------------------------

 bsseenergy (mozart) : TURBOMOLE rev. V7.5.0 compiled 13 Jun 2020 at 23:29:25
 Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe


    2022-01-28 15:49:51.335

 1 2

 <geterg> : there is no data group $energy


 <geterg> : there is no data group $energy


 <geterg> : there is no data group $energy


 <geterg> : there is no data group $energy


 <geterg> : there is no data group $energy


     ....................................................
     Correction to the HF/DFT energy        0.00000000000
     CP-corrected HF/DFT energy             0.00000000000
     ....................................................


 <geterg> : there is no data group $energy


 <skperg> : $end is missing



    ------------------------------------------------------------------------
         total  cpu-time :   0.03 seconds
         total wall-time :   0.03 seconds
    ------------------------------------------------------------------------

   ****  bsseenergy : all done  ****


    2022-01-28 15:49:51.350

 bsseenergy ended normally
I suspect there might be some error.

There are also not.converged file which shows,

Code: [Select]

$convcrit
energy              6
cartesian gradient  3
basis set gradient  3
cycles              100
$convergence not reached, energy file (all SCF, SCFKIN et are 0.000000) and runcalcs file as

Code: [Select]

#!/bin/sh
stopcheck
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft > ridft.out.supermol
dscftrouble
stopcheck

[Arnim]

It looks as if 'source' is not found. That is a bash functionality. What shell are you using?
If you run it in a bash shell it should work.
Or you could change in /home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft
#!/bin/sh
to
#!/bin/bash

Best,
Arnim

[prasanta13]

I am using bash. However, I will do as you said next time...
Thanks Arnim...

[prasanta13]

This output seems OK.

/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp
convgrep will be taken out of the TURBODIR directory

 bsseenergy (mozart) : TURBOMOLE rev. V7.5.0 compiled 13 Jun 2020 at 23:29:25
 Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe


    2022-03-05 15:39:55.330

 1 2

 ..............................................................................
               this is a RI-DFT calculation (modules ridft/rdgrad)
 ..............................................................................
 prepare runfile: supermol/runcalcs
 prepare runfile: 1_ghosts/runcalcs
 prepare runfile: 2_ghosts/runcalcs
 prepare runfile: monomer1/runcalcs
 prepare runfile: monomer2/runcalcs
 prepare runfile: supermol/runcalcs


    ------------------------------------------------------------------------
         total  cpu-time :   0.03 seconds
         total wall-time :   0.03 seconds
    ------------------------------------------------------------------------

   ****  bsseenergy : all done  ****


    2022-03-05 15:39:55.343

 bsseenergy ended normally
Frag 1 1_ghosts
 define ended normally
Frag 2 2_ghosts
 define ended normally
 define ended normally
 define ended normally
 define ended normally
 
------------------------------------------------------------------------
   ghost monomer 1
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/ridft > ridft.out.1_ghosts
running in directory 1_ghosts
 ridft ended normally
 
------------------------------------------------------------------------
   ghost monomer 2
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/ridft > ridft.out.2_ghosts
running in directory 2_ghosts
 ridft ended normally
 
------------------------------------------------------------------------
   monomer 1
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/ridft > ridft.out.monomer1
running in directory monomer1
 ridft ended normally
 
------------------------------------------------------------------------
   monomer 2
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/ridft > ridft.out.monomer2
running in directory monomer2
 ridft ended normally
 
------------------------------------------------------------------------
   supermolecular calculation
------------------------------------------------------------------------
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/ridft > ridft.out.supermol
running in directory supermol
 ridft ended normally
------------------------------------------------------------------------
      evaluation of counterpoise-corrected results
------------------------------------------------------------------------

 bsseenergy (mozart) : TURBOMOLE rev. V7.5.0 compiled 13 Jun 2020 at 23:29:25
 Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe


    2022-03-05 15:40:05.124

 1 2

     ....................................................
     Correction to the HF/DFT energy       -0.00000618516
     CP-corrected HF/DFT energy          -132.91534673846
     ....................................................



    ------------------------------------------------------------------------
         total  cpu-time :   0.03 seconds
         total wall-time :   0.03 seconds
    ------------------------------------------------------------------------

   ****  bsseenergy : all done  ****


    2022-03-05 15:40:05.138

 bsseenergy ended normally

However, there is a file not.converged which shows,

$convcrit
energy              6
cartesian gradient  3
basis set gradient  3
cycles              3000
$convergence not reached

I have tried different schemes like MPI and SMP. Both show the same error.
What can be the issue?

[Arnim]

That is not an error.
jobbsse can be used for geometry optimizations or single point calculations. This file just hold information about the optimization process. In case of a single point calculation, it is not so interesting, though.

[prasanta13]

Many many thanks. I was really scared.