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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