Re: [cclib-users] Can cclib extract nuclear repulsion energy?

[Karol L. <kar...@gm...>]

I wrote up a gist showing how the NRE can be calculated:
https://gist.github.com/langner/ac912b36122c367c5ab4

If you run that, it should print around 8.88 hartress, which is also the
value in that output file:
https://github.com/cclib/cclib/blob/master/data/QChem/basicQChem4.2/water_mp4sdq.out#L97

Perhaps including it as a method with cclib would be a good solution?

Cheers,
Karol


On Mon, Oct 20, 2014 at 10:29 PM, Karol Langner <kar...@gm...>
wrote:

> Hi Martin,
>
> That is not parsed currently. It could be included, but if I'm not
> mistaken it's very straightforward to calculate it based on parsed
> coordinates and nuclear charges, right?
>
> Karol
>
> On Mon, Oct 20, 2014 at 9:37 PM, Martin Rahm <mar...@gm...>
> wrote:
>
>> This is a very simple thing, but one I'm not sure cclib can do. Have I
>> simply missed it, or could it be included?
>>
>> Thanks,
>> Martin
>>
>>
>>
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