Frequency output for visualisation

[Matt W]

Hi Tobias,

there is an explicit skipping of the molden output if you fix atoms in 
vibrational_analysis.F (in src/motion), round about line 454.

You could try moving the ''CALL molden_out" outside of the IF statement 
there and see if you get sensible results.

I can't immediately see why this shouldn't be OK and what the purpose of 
the check is.

Matt



On Monday, September 26, 2016 at 2:51:28 PM UTC+1, 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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