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Re: Problems with hessian

Masoud Nahali
masoudnahali@gmail.com





Dear Guilherme

Is one of the frequencies too small ? If so please double the number of displacements in each direction to see whether the smaller frequency disappears or not. You can apply it using $FORCE NVIB=2 $END. Then please let us know whether it improves the results. If the issue doesn't fit the proposed solution please let us see the output file.

Sincerely Yours, m


-------------
Masoud Nahali
SUT





On Sat Nov 30 '13 10:47pm, guilherme wrote
------------------------------------------
>Hi guys,

>I have a problem with the calculate of the hessian. I cannot achieve the correct conformation of my transition state. The calculate ends "normally" but it shows the message:

>THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
>*     THE VIBRATIONAL ANALYSIS IS NOT VALID !!!

>and in the result I had to find just one negative frequency but in this case found 2 negative frequencies.  
>
>
>My input is:

> $contrl runtyp=hessian coord=zmt nzvar=  39 $end
> $basis  gbasis=N311 ngauss=6 ndfunc=1 npfunc=1 nffunc=1 $end
> $contrl icut=11 itol=30 maxit=5000 $end
> $statpt hssend=.t. nstep=1000 dxmax=0.1 trupd=.f. $end
> $data

>I've already tried to freeze the important bonds but didn't work too.

>Please guys, does someone have an idea?
>


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