| 2:32:52 PM PDT - Fri, Jul 6th 2012 |
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Swapping the orbitals has not been working very well. Maybe I am doing something wrong? Here is my process:
-Establish permanent directory, run calculation with no specifications
-Look at output on ECCE, see which vectors need to be swapped
-Run calculation again, inputting .movecs and swapping the appropriate orbitals
The swap occurs, but sometimes, for example, I want to swap vector 199 with 202. These vectors do swap, but the vectors between them become disordered. This can be a problem, especially for the doubly degenerate LUMO of my molecule, which should not be split up. Is there a way to avoid this?
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