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

[Martin R. <mar...@gm...>]

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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>>>>
>>>
>>
>