| 9:21:54 PM PDT - Sun, Jul 26th 2015 |
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Hi,
I'm performing a few BSSE-calculations on monomeric interactions using instructions given http://nwchemgit.github.io/index.php/Release65:Top-level#TASK_Directive_for_BSSE_calculation...
I got to ask that the single point energy I'm getting after doing (BSSE-(Isolated_mon_1 + Isolated_mon_2)), is it after solving electronic Schrodinger Eq or the Born-Oppenheimer is applied on it to produce the energy after solving nuclear Schrodinger Eq ?
I mean the the energy I'm getting is potential energy of electronic motion or potential energy of nuclear motion ?
Note: I'm using cartesian coordinates to define atomic positions.
A little suggestions to relate the directive with theory would be nice.
Thank you.
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