| 9:20:15 AM PDT - Mon, Jun 29th 2015 |
|
The RT-TDDFT code does not modify the movecs file so with the input file you have, you will always generate the ground state charge distribution, regardless of what is specified for the RT-TDDFT calculation. If you want to plot the charge density from a RT-TDDFT simulation you need to add a visualization sub-block to your RT-TDDFT block (see http://nwchemgit.github.io/index.php/Release65:RT-TDDFT#VISUALIZATION_--_Sub-block_for_contr...).
Another note, water is not going to have an electronic resonance at ~1x10^-5 eV. With B3LYP/6-31G*, the lowest singlet state is at 7.95 eV, so the charge distribution you would calculate with the above set up would not correspond to an electronic excited state. Additionally, even if your field was tuned to the electronic transition energy, with a maximum amplitude of only 0.000019 a.u., you are going to see very little in the way of an excitation out of the ground state. Consider adding
print moocc
to your RT-TDDFT block in order to monitor the occupations of the molecular orbitals during the RT-TDDFT simulation.
If you are interested in the charge distribution for an excited state, the LR-TDDFT calculation is more straightforward and faster for small systems. Have you verified that you are running the calculation with NWChem 6.5? This is the only reason I can think of for the error message that you are seeing with the above TDDFT input.
Best,
Sean
|