User-defined External Potential

From NWChem

Viewed 1082 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 12
Posts 17
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


Forum >> NWChem's corner >> NWChem functionality



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC