| 12:10:15 PM PDT - Mon, Mar 13th 2017 |
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My test calculation seems to be running without much trouble (I did reduce the number of roots from 40 to 1 for the sake of speed). I got the same ground state energy as you report so your version of the code seems to at least be working correctly for the DFT portion of the calculation
Do smaller TDDFT calculations work for you?
How much memory are you allocating? You haven't specified based on your input posted above and the default is 400 mb total. This would probably result in the TDDFT code using a disk-based algorithm for this calculation, which could lead to significantly slower performance.
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