Frequency output for visualisation

Tobias Kraemer 161brun... at gmail.com
Mon Sep 26 17:51:13 CEST 2016


Hi Matt,


thanks for your suggestion. I will pass this on to the people at our 
supercomputer, I wouldn't want to mess around with the code. But they can 
certainly provide assistance. I'll see if this works, but at least it is 
clear now where the problem lies.

Tobi

On Monday, September 26, 2016 at 3:51:28 PM UTC+2, Tobias Kraemer wrote:
>
> Dear all,
>
>
> I have run a vibrational analysis on an optimised structure, thereby 
> keeping a number of atoms fixed through setting spatial constraints. This 
> is essentially the idea of the Partial Hessian Vibrational Analysis (PHVA) 
> approach. Now, I have realised that although the normal modes are printed 
> in the output file, there is no molden-compatible file  
> for visualisation of the modes (in particular important for verifying 
> transition states). I have defined this in the input (also attached as 
> file), and for a full vibrational analysis (i.e. no constraints) this works 
> without problems. I always obtain this file. For various reasons, it would 
> be very useful to output this file in any case. Could this be looked into 
> by someone. 
>
> Thanks for your comments
>
>
> Tobias
>
>
> &MOLDEN_VIB
>
>       FILENAME=frequencies.mol
>
>      &END
>
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