TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: chandra on July 17, 2017, 06:15:10 PM
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Hi,
I am looking at the optimization of -NH2 functionalized adamantane molecule (cs symmetry) using DFT (PBE/def2-tzvp) method. I am able to optimize the structure. To confirm that the the optimized geometry that I have obtained is local minima I should perform vibrational frequency analysis. I tried but unable to calculate the vibrational frequencies (please see the attached file). I am always getting an error. Please let me know what is the issue. In the manual it is mentioned that for high symmetric systems turbomole fails to calculate the hessain matrix/forces. I also want to know if there is a way to confirm that the optimized structure that I obtained is minimum energy geometry without calculating the vibrational frequeny analysis.
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Hi,
It seems that the actual error message is not printed in the output. So, you would find it in a batch system log file or in your terminal. My guess is that this is a memory-related issue. Please see the following FAQ: http://www.turbo-forum.com/index.php/topic,23.0.html
In the manual it is mentioned that for high symmetric systems turbomole fails to calculate the hessain matrix/forces
I'm pretty sure that Turbomole has no problems for highly symmetric systems. Even some really high-symmetry point groups that do not exist in most programs work fine with aoforce (e.g. D24h). The only case where I've encountered problems with aoforce is point groups with complex irreducible (E) representations. For those, aoforce prints a warning and you probably should use NumForce. However, Cs is certainly no problem.
I also want to know if there is a way to confirm that the optimized structure that I obtained is minimum energy geometry without calculating the vibrational frequeny analysis.
To confirm the structure as true local minimum at the potential energy surface, you need to run a vibrational frequency analysis. Making sure that you have the lowest energy conformer/isomer is another type of problem and for this you need to systematically check the energies of other reasonable conformations/isomers.
Best,
Antti
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Hi Antti,
Thank you for the reply. I increased the memory but it didn't help me. I got an error 137 and following lines are written in error.output.
/pfs/data4/software_fh2/bw/chem/turbomole/7.1_tmolex42/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/aoforce: line 40: 25104 Killed $TURBODIR/bin/`sysname`/aoforce_omp $STROPT
Please find the attached input and output files. Let me know if i am missing anything in my input.
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Following is my control file.
control file:
$lastdiag
$rundimensions
dim(fock,dens)=125226
natoms=28
nshell=189
nbf(CAO)=498
dim(trafo[SAO<-->AO/CAO])=968
rhfshells=1
$energy file=energy
$scfdump
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$maxcor 5000
$dft
functional pbe
gridsize m3
$subtitle
SP,DFT/no-RI,PBE,charge 0,cs,def2-TZVP,FREQ
$dipole from dscf
x 0.40232309308333 y 0.22808244082158 z -0.00000000000001 a.u.
| dipole | = 1.1755095280 debye
$scfiterlimit 30
$coord file=coord
$jbas file=auxbasis
$thime 5
$scfconv 6
$charge from dscf
0.000 (not to be modified here)
$scforbitalshift automatic=.1
$grad file=gradient
$optimize
internal off
redundant off
cartesian on
global off
$symmetry cs
$tmole
$basis file=basis
$cosmo_out file=job_notRun_65.cosmo
$scfmo file=mos
$title tmolecal
$atoms
h 11-17,19-28 \
basis = h def2-TZVP
n 18 \
basis = n def2-TZVP
c 1-10 \
basis = c def2-TZVP
$scfdamp start=0.700 step=0.050 min=0.100
$operating system unix
$thize 0.10000000E-04
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$last SCF energy change = -445.62776
$closed shells
a' 1-27 ( 2 )
a" 1-15 ( 2 )
$actual step force
$orbital_max_rnorm 0.17612274894689E-04
$restart force
$end
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Hi,
did you just increase $maxcor or also the user limits as explained in the FAQ (for example, ulimit -s unlimited)?
Antti