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

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

It seems that the number of digits in our internal unit convertor was
causing these discrepancies. I've updated that and added a new method,
called Nuclear, which does the calculation in pull request 142 (
https://github.com/cclib/cclib/pull/142), which will probably show up in
master soon.

On Tue, Oct 21, 2014 at 11:41 AM, Martin Rahm <mar...@gm...> wrote:

> Yes, when I check this on AsH3, the Gaussian output provides
> 35.6243303658:
> the script gives:
> 35.6245283504
> and so the difference is:
> 0.0001979846 Hartree
>
>
> On Tue, Oct 21, 2014 at 10:25 AM, Karol Langner <kar...@gm...>
> wrote:
>
>> 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..
>>>
>>>
>>>
>>>
>>>
>>> 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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>>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>