cclib-devel

[cclib-devel] Units in energies revisited

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

Dear all,

 I wanted to come back to the issue of units in the molecular energies parsed 
by cclib. Is there a reason why scfenergies are converted to eV from 
hartrees?

Karol

-- 
written by Karol Langner
Wed Jan 24 15:41:19 CET 2007

Re: [cclib-devel] Units in energies revisited

[Noel O'B. <bao...@gm...>]

I guess it's to be consistent with the moenergies. Most of the units
chosen have been experimental units, rather than atomic units.

On 24/01/07, Karol Langner <kar...@kn...> wrote:
> Dear all,
>
>  I wanted to come back to the issue of units in the molecular energies parsed
> by cclib. Is there a reason why scfenergies are converted to eV from
> hartrees?
>
> Karol
>
> --
> written by Karol Langner
> Wed Jan 24 15:41:19 CET 2007
>
>
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Re: [cclib-devel] Units in energies revisited

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

OK, i have no problem with that.

On Wednesday 24 of January 2007 15:50, Noel O'Boyle wrote:
> I guess it's to be consistent with the moenergies. Most of the units
> chosen have been experimental units, rather than atomic units.
>
> On 24/01/07, Karol Langner <kar...@kn...> wrote:
> > Dear all,
> >
> >  I wanted to come back to the issue of units in the molecular energies
> > parsed by cclib. Is there a reason why scfenergies are converted to eV
> > from hartrees?
> >
> > Karol

-- 
written by Karol Langner
Wed Jan 24 15:58:10 CET 2007