TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: dw1032 on March 25, 2019, 06:46:21 PM
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Dear all,
I'm trying to optimize a series of organic molecules (Elements only C H N S) in their cationic state. The input is generated with define as usuall for neutral species, except for the EHT where i enter the charge 1. I get my files, alpha and beta seperated orbitals and the control looks normal to me (see below)
$title
$operating system unix
$symmetry c1
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$optimize
internal on
redundant on
cartesian off
global off
basis off
$atoms
c 1-22,24-32,34-40,42,44 \
basis =c def2-TZVP \
jbas =c def2-TZVP
s 23,33 \
basis =s def2-TZVP \
jbas =s def2-TZVP
n 41,43 \
basis =n def2-TZVP \
jbas =n def2-TZVP
h 45-86 \
basis =h def2-TZVP \
jbas =h def2-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=1712310
natoms=86
nshell=656
nbf(CAO)=1848
dim(trafo[SAO<-->AO/CAO])=2288
rhfshells=2
nbf(AO)=1628
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-164 ( 1 )
$beta shells
a 1-163 ( 1 )
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$natural orbitals file=natural
$natural orbital occupation file=natural
$ricore 500
$rij
$jbas file=auxbasis
$disp3 bj
$dft
functional b3-lyp
gridsize m4
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$last step define
$end
The method used is B3LYP/def2-TZVP-D3/COSMO(CH3CN) and the error message I get after a few seconds is stated above in the subject (STOP you did not provide proper UHF-start orbitals ....ended abnormaly....)
Is there anything I'm missing out? Any help is highly appreciated.
Thanks so far, Daniel
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Hi,
the message stems from the gradient - I guess the energy step has either not been started or failed to run. Is there a 'nextstep' file in your directory? Or, if it is a geometry optimization, a job.start or job.1 file?
Uwe
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Hi,
I finally figured it out. Our cluster's job submission system ist not used to submit jobs with seperated orbitals, so it didn't load the alpha/beta files in the job's work directory. Took me far too long to figure that one out, I only thought there must be something wrong with the input or anything else.
Thank you anyway for your fast answer!
Daniel
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Hi,
there is a script named
cpc
which copies the control file and all files referenced within control to another directory. So to copy all parts of the input to a directory called /local/me/tm-job, just call:
cpc /local/me/tm-job
If this directory does not exist, it will be created by cpc, otherwise all files are copied to the existing folder.
Uwe