Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: WRONG NUMBER OF TR MODES

Alex Granovsky
gran@classic.chem.msu.su


Hi,

Indeed, this could be the case for weakly interacting
supra-molecular systems with nearly-zero vibrational
frequencies corresponding to the relative motion of
disjoint fragment. This could cause the failure of the
Quasi-Newton geometry optimization as the approximate
Cartesian Hessian does not longer have exactly 6 (or 5)
zero modes (i.e., that corresponds to translations and
rotations).

One of the available options is to restart optimization
from the last geometry point. The second one is to use
internal coordinates (e.g., DLCs) rather that the Cartesian ones.

Finally, one can disable this check: $statpt projct=.false. $end,
however this typically has some side effect on the overall number
of the geometry optimization steps to achieve convergence.

Regards,
Alex Granovsky






On Mon Mar 1 '10 12:11pm, Denis_Nikylov wrote
---------------------------------------------
>Good afternoon!
>After run optimize job on firefly I have obtained this error: " ERROR! WRONG NUMBER OF TR MODES ". What does this mean and how I can avoid this?
>The input file is like follow:
>$CONTRL SCFTYP=RHF runtyp=optimize  MAXIT=200 MULT=1 coord=cart
> ICUT=20 ITOL=30 INTTYP=HONDO ICHARG=0 AIMPAC=.TRUE. DFTTYP=B3LYP $END
>$statpt ststep=0.05 opttol=0.000001 nprt=-2 nstep=500 HESS=CALC
>HSSEND=.t. IHREP=100 $END
>$SYSTEM TIMLIM=5000 MEMORY=100000000 $END
>$basis  gbasis=n31 ngauss=6 npfunc=1 ndfunc=1 $end
>$FORCE METHOD=NUMERIC NVIB=2 $END
>$SCF DIRSCF=.TRUE. $END
>$GUESS GUESS=huckel $END
> $DATA
>123
>C1
> O 8.0 7.4050000000 0.5690000000-1.2480000000
> O 8.0 7.4330000000 7.7700000000-1.0090000000
> N 7.0 6.2470000000 5.8910000000-0.4250000000
> C 6.0 7.0930000000 1.8820000000-1.0320000000
> C 6.0 5.9010000000 2.1700000000-0.3820000000
> C 6.0 5.5400000000 3.4920000000-0.1340000000
> C 6.0 6.3870000000 4.4900000000-0.5440000000
> C 6.0 7.5870000000 4.2110000000-1.1990000000
> C 6.0 7.9500000000 2.9050000000-1.4410000000
> C 6.0 8.2540000000 5.5110000000-1.5250000000
> C 6.0 7.2870000000 6.5390000000-0.9720000000
> H 1.0 8.2720000000 0.3400000000-1.0310000000
> H 1.0 5.5620000000 6.3320000000 0.0250000000
> H 1.0 5.3560000000 1.4360000000-0.0830000000
> H 1.0 4.6970000000 3.7300000000 0.2570000000
> H 1.0 8.7720000000 2.6730000000-1.8920000000
> H 1.0 9.1390000000 5.6330000000-1.1000000000
> H 1.0 8.4180000000 5.6410000000-2.4390000000
> O 8.0 1.9480000000 7.0130000000 2.4860000000
> O 8.0 1.9760000000-0.1880000000 2.7250000000
> N 7.0 0.7910000000 1.6910000000 3.3090000000
> C 6.0 1.6370000000 5.7000000000 2.7020000000
> C 6.0 0.4440000000 5.4120000000 3.3530000000
> C 6.0 0.0830000000 4.0900000000 3.6000000000
> C 6.0 0.9300000000 3.0920000000 3.1900000000
> C 6.0 2.1300000000 3.3710000000 2.5360000000
> C 6.0 2.4930000000 4.6770000000 2.2930000000
> C 6.0 2.7970000000 2.0710000000 2.2090000000
> C 6.0 1.8300000000 1.0430000000 2.7620000000
> H 1.0 2.8160000000 7.2420000000 2.7030000000
> H 1.0 0.1050000000 1.2500000000 3.7590000000
> H 1.0-0.1010000000 6.1460000000 3.6510000000
> H 1.0-0.7590000000 3.8520000000 3.9910000000
> H 1.0 3.3150000000 4.9090000000 1.8420000000
> H 1.0 3.6820000000 1.9490000000 2.6340000000
> H 1.0 2.9610000000 1.9410000000 1.2950000000
> $END
>Best regards
>


[ Previous ] [ Next ] [ Index ]           Fri Mar 5 '10 6:17pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1601 times