Dear Sir
The real-time TDDFT calculation of a molecule comprising more than twenty atoms for its
charge transfer states has been successful, but rtparse.py in the correct directory was denied in the bash when it was carried out separately . Should this and the related commands be run
with Python, or how to employ them?
Although the calculation exhibits that the excited states energies are close to those
obtained by right-hand cr-eomccsd(t) and left-hand cr-eomccsd using NWCHEM6.5, there are
large discrepencies when compared with some cr-eomccsd(t) and cr-cc(2,3) results from GAMESS, also the reported
experimental values.
I understand the field strength plays a role, real-time TDDFT greatly helps understand fast
electron dynamics, and charge transfer is a challenge for computational chemistry, thus I
believe the display of the kicks is of significant importance.
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