Hi Mohammad,
Just to take a step back, could you describe how users of Open Babel will
benefit from this? That is, what they might use these charges for? I know
that Open Babel already has several charge models, but none are documented
currently, and so I have no clue what to do with them except calculate the
values and write them out.
Regards,
- Noel
On 14 June 2018 at 09:36, Mohammad Mehdi Ghahremanpour <
m.ghahremanp...@hotmail.com> wrote:
> Open Babel developers,
>
> We are planning to implement a library of coulomb integrals for Slater-
> and Gaussian-type charges into open babel.
>
> We have implemented the Slater integrals (analytical solutions) in two
> different versions. The first version uses an arbitrary high precision
> (using the CLN library) that supports 1s to 6s Slater orbitals. The second
> version uses double precision that only supports 1s to 3s orbitals. The CLN
> version is slower than the second version and also makes Open Babel
> dependent on the CLN library, but it has a much higher precision and also
> takes care of 4s and 5s orbitals that we need for Br and I. However, we
> have recently parametrized 3s orbitals for Br and I and our results show
> that this is a good approximation.
>
> Geoff and I have been discussing whether it is better to implement both
> versions and then decide to compile it with or without the CLN library
> using a cmake flag or just implement the
> double precision version that only supports 1s->3s Slater orbitals which
> is more straightforward.
>
> So, what do you think?
>
> Cheers,
> Mohammad
>
>
>
>
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