Integrate tool for ESP fitting

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1. Calculate density matrix (symmetric in AO basis) for ground and/or excited 
states.
2. Calculate transition density (not symmetric in AO basis) matrix for ground 
to excited state transition. (-> longrange Coulomb coupling for singlet 
excitons).
3. Get electron density and determine its potential on a grid, then fit atomic 
charges.

Requires:
- explicit coding of AO basis functions
- calculation of electrostatic potential
- setup of fitting grid
- fit

Original issue reported on code.google.com by bjoern.b...@gmail.com on 22 Sep 2013 at 8:37

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Original comment by andrienko@googlemail.com on 12 Dec 2013 at 9:50

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Completed.

Original comment by bjoern.b...@gmail.com on 18 Oct 2014 at 8:23

• Changed state: Verified