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

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

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
>>>>
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> Comprehensive Server Monitoring with Site24x7.
>>>> Monitor 10 servers for $9/Month.
>>>> Get alerted through email, SMS, voice calls or mobile push
>>>> notifications.
>>>> Take corrective actions from your mobile device.
>>>> http://p.sf.net/sfu/Zoho
>>>> _______________________________________________
>>>> cclib-users mailing list
>>>> ccl...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/cclib-users
>>>>
>>>>
>>>
>>
>