TURBOMOLE Users Forum
TURBOMOLE Modules => Mpgrad and Rimp2 => Topic started by: Stefan on June 06, 2008, 01:52:51 PM
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Hello,
Unfortunately, I have again a problem with the jobbsse script. I want to determine the bsse-error between two molecules including iodine. I employed the def2-QZVPP basis set and the corresponding cbasis. The first 3 steps (Energy calculation dimer, part A and B with the ghostbasis, respectively) do work. Regardless, the calculation of the monomer energy without the ghostbasis does not work. It seems, that the wrong control file is created since the entry for the ecp seems strange:
ecp =^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@q^F^@^@^@^@^@^@^@^@^@^@ \
All bsse calculations without ecps do work. TM is version 5.91.
Best Regards, Stefan
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Hi,
in TM 5.10 jobbsse the option -setup is included, which allows to
check and change the inputs for the ghost, monomer, and supermolecule
calculations in the subdirectories before actually running the job.
This helps a lot in such cases.
Cheers,
Arnim
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If I remember correctly, there have been several problems with ECP's in jobbsse runs for TM V5.9.1.
I recommend to update to TM V5.10 for doing such calculations. In this version jobbsse definetly works with ECPs.
Christof
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Hello,
I have updated to TM 5.10. Unfortunately, jobbsse does not work again. I have employed the -setup option and it seems like jobbsse does not assign the ghost atoms. However, if I assign the ghost atoms in the control file in 1_ghost and 2_ghost, reduce the occupied orbitals and the frozen core orbitals, it does work.
Best regards, Stefan
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Hi,
did you define the fragments in 'define'?
In $TURBODIR/TURBOTEST/jobbsse/short are some examples, how working control and coord file should look like.
Cheers,
Arnim
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Yes, I have employed define to assign the fragments.
After employing jobbsse -setup, the control file in 1_ghosts for Xe2 is:
....
$coord file=coord
$user-defined bonds file=coord
$frag file=coord
$atoms
xe 1-2 \
basis =xe def2-TZVPP \
ecp =xe def2-ecp \
cbas =xe def2-TZVPP
$basis file=basis
$ecp file=basis
$rundimensions
....
For He2 it is:
...
$coord file=coord
$user-defined bonds file=coord
$frag file=coord
$atoms
he 1 \
basis =he def2-TZVPP \
cbas =he def2-TZVPP
he 2 \
basis =he def2-TZVPP \
cbas =he def2-TZVPP \
charge= 0.00000000
$basis file=basis
$rundimensions
...
It can be seen, that the nuclear charge of one fragment is not zero after employing define. Furthermore, the number of electrons is the same as for the dimer. Additionally, jobbsse -setup show several errors:
/home/stefan/prog/Turbomole/bin/i786-pc-linux-gnu
convgrep will be taken out of the TURBODIR directory
hostname is Niando
bsseenergy(Niando) : TURBOMOLE V5-10 14 Jan 2008 at 14:05:36
Copyright (C) 2008 University of Karlsruhe
2008-11-06 17:46:03.542
..............................................................................
this is a HF calculation (modules dscf/grad)
..............................................................................
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 : 0.01 seconds
total wall-time : 0.02 seconds
------------------------------------------------------------------------
**** bsseenergy : all done ****
2008-11-06 17:46:03.556
bsseenergy ended normally
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line Source
define 086368B8 Unknown Unknown Unknown
define 08634461 Unknown Unknown Unknown
define 08607257 Unknown Unknown Unknown
define 085D6356 Unknown Unknown Unknown
define 085EEBC1 Unknown Unknown Unknown
define 080593C2 Unknown Unknown Unknown
define 08049E1E MAIN__.J 430 define.f
define 08048296 Unknown Unknown Unknown
define 086457C1 Unknown Unknown Unknown
define 08048171 Unknown Unknown Unknown
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line Source
define 086368B8 Unknown Unknown Unknown
define 08634461 Unknown Unknown Unknown
define 08607257 Unknown Unknown Unknown
define 085D6356 Unknown Unknown Unknown
define 085EEBC1 Unknown Unknown Unknown
define 080593C2 Unknown Unknown Unknown
define 08049E1E MAIN__.J 430 define.f
define 08048296 Unknown Unknown Unknown
define 086457C1 Unknown Unknown Unknown
define 08048171 Unknown Unknown Unknown
define ended normally
define ended normally
define ended normally
Initial setup of input files for ghost, monomer, and dimer calculations
done... Please check carefully all input files and restart /home/stefan/prog/Turbomole/scripts/jobbsse
with the setup option
Best regards, Stefan
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Dear Stefan,
can you send me your complete input?
Christof