| 9:50:36 AM PDT - Wed, Jul 1st 2015 |
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fullcharge.cube would contain the excited state charge density. Specifically based upon the input that you have copied above, it would contain the charge density of the lowest triplet state. If you are interested in the charge density of the lowest triplet state, my suggestion would be to just do a ground state calculation on the triplet (add mult 3 to the dft block) as this would be much faster than doing the LR-TDDFT calculation from the singlet state. Additionally, the task tddft energy directive is redundant here because the task tddft gradient directive will calculate the excitation energies before calculating the gradient for the state specified in the grad sub-block.
I am not sure about the voltage response.
Best,
Sean
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