| 10:58:21 AM PST - Wed, Feb 1st 2012 |
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If you just want to redo an energy calculation followed by and ESP calculation, I would never use restart, but just use start and define the geometry in the geometry block. You can find the geometry of the second geometry optimization step in the output. The restart is purely to continue the calculation that got interrupted, and the runtime database is probably not in a clean enough state to do something completely different with it. You can use the movecs that have been generated as the starting vectors though.
Bert
Quote: Feb 1st 10:17 amAt the moment, nwchem is doing normal modes so the most recent geometry (reference 26 3 minus) written in the database is from this calculation. For restarting ESP, I want to use the geometry from DFT optimisation (no 2). Do you know how can I do that? |