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

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

OK, However, I don't understand something about the precision, which should
be something like N*(N-1) times the precision of the coordinates, right?
However, for the QChem file cited in the example I get 8.88705387953 as
opposed to 8.8870062630 hartrees. The difference 0.00005 is much more than
I would expect.

Could you do a similar comparison for you example?

- Karol

On Mon, Oct 20, 2014 at 11:14 PM, Martin Rahm <mar...@gm...> wrote:

> My bad, it was reading the first structure of several..
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> On Mon, Oct 20, 2014 at 11:05 PM, Martin Rahm <mar...@gm...>
> wrote:
>
>> I double checked it on AsH3, where the gaussian output reads 35.1700177407,
>> the script produces 35.1702110106, hence a difference of 0.12 kcal/mol.
>> I suspect there might not be way around this, save to read the file
>> directly...
>>
>> Cheers,
>> Martin
>>
>> On Mon, Oct 20, 2014 at 10:56 PM, Martin Rahm <mar...@gm...>
>> wrote:
>>
>>> Works like charm, thanks a bunch for the quick reply. And yes, why not
>>> include it as a method, saves code space!
>>>
>>> Cheers,
>>> Martin
>>>
>>> On Mon, Oct 20, 2014 at 10:49 PM, Karol Langner <kar...@gm...
>>> > wrote:
>>>
>>>> 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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>>>
>>
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