Author Topic: Geoopt of cationic molecule "STOP you did not provide proper UHF-start orbitals"  (Read 276 times)

dw1032

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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)

Code: [Select]
$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

uwe

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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

dw1032

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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

uwe

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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