| 12:29:39 AM PDT - Mon, Jun 22nd 2015 |
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Dear all:
I have a somewhat unusual problem: I plan to determine the electronic structure of a molecular system in an external potential that I obtain from an external code and which is not representable by point charge distributions. I wonder if there are ways to add this external potential to the DFT Hamiltonian.
I could think of two scenarios:
1)
Let NWChem print its numerical integration grid, the other code determines the potential at the grid points, NWChem reads grid+potential back in and determines the AO Matrix.
2)
The other code writes the appropriate AO Matrix, and NWChem reads that in.
I wonder if I could get some input from people knowing the source code on which of these 2 scenarios is more feasible. Or, of course, if there is another preferable option.
Any assistance is highly appreciated!
B
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