| 10:28:02 AM PST - Wed, Nov 30th 2016 |
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You are correct that in the first case symmetry was the problem. The code is currently not set up to use symmetry in the calculation of the Fock matrix, and so symmetry needs to be turned off.
The "SCF did not converge..." warning is triggered by the RT-TDDFT code finding that the dft:converged flag in the RTDB is set to false. If the SCF calculation before the RT-TDDFT calculation did converge, then there is potentially a bug in the code where that flag is not getting set correctly. If the MO energies and total energy at the beginning of the RT-TDDFT calculation match those from the SCF calculation, then this is probably a harmless bug in this circumstance.
The "Starting movecs not specified..." warning is simply telling you that you did not make use of the load keyword in the RT-TDDFT input and the code is going with the default starting point of the output from the previous SCF calculation.
Finally, you do not have two geometries being propagated. Only the system specified by the last set geometry directive is being propagated. However, the RT-TDDFT code is set up to compute properties for any geometry that it finds in the RTDB. This is a convenience for a calculation like the charge transfer example in the RT-TDDFT documentation, but does make for slightly odd looking output in other cases.
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