| 6:30:31 AM PDT - Wed, Aug 24th 2016 |
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Dear developers,
I would like to get expansion coefficients for orbitals in specified basis (say 3-21G) for single energy DFT calculation. In other words, i want to access the solution coefficients which are used (together with the basis), for example, to plot orbitals in DPLOT.
My best guess would be that I can get this from RunTimeDataBase via rtdb_get(). The question is where in RTDB the solution coefficients are stored and in what format? Of course, I also need centers of AOs used to form LCAO.
p.s. to avoid the confusion, I am not speaking about coefficients and exponents of Gaussian basis functions used for each atom. That info is easy to get from "libraries" database.
Regards,
Denis.
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