| 7:04:28 PM PDT - Sat, Jun 11th 2011 |
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Hi All,
There is an interesting possibility to run DFT non-selfconsistently, using density from another, previous DFT run. It takes two dft ... end group, the last one with 'noscf' keyword, and two 'task dft energy' computations. The gradient also seem to be available -- but how to do optimizations? If I run 'task dft optimize', it would probably refer to the last dft .. end group only? Is there a way?
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With best regards,
Grigory Shamov
Chemistry,
University of Manitoba
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