TURBOMOLE Users Forum
Forum General => Miscellaneous => Topic started by: prasanta13 on January 28, 2022, 11:31:07 AM
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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
```
/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,
$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 #!/bin/sh
stopcheck
/home/prasantb/turbo_main/TURBOMOLE/bin/em64t-unknown-linux-gnu_mpi/ridft > ridft.out.supermol
dscftrouble
stopcheck
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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
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I am using bash. However, I will do as you said next time...
Thanks Arnim...
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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?
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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.
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Many many thanks. I was really scared.