CPASSERT failed, motion/vibrational_analysis.F:677

[Matt W]

Hi,

my guess is it is to do with your molecule being very close to, but not 
exactly linear. This would cause numerical problems and issues deciding 
number of modes etc.

Can you try with the CO2 molecule exactly linear, so aligned along z say, 
or definitely bent?

Matt



On Wednesday, September 13, 2017 at 10:01:59 PM UTC+1, Natalie Austin wrote:
>
> Hello,
>
>  I'm getting an error associated with performing a vibrational analysis 
> calculation on a CO2 molecule. I haven't experienced this error when I ran 
> vibrational analysis on other small molecules (e.g. H2O, CO) I have 
> attached my output and input files. 
>
> Any help with this would be appreciated thanks.
>
> Natalie
>
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