Dear all,
I'm trying to run EFG calculations for LiK molecules using Gaussian16 software. As far as I'm aware the TD keyword produces excited state calculations using TDDFT. However if I then want to use the excited states for other property calculations such as EFGs or other hyperfine constants, I'm not quite sure what to do.
Choosing different roots in the TD option seems to give the same values of the EFG tensor, which makes me suspect that it calculates the ground state values instead of the excited state.
Can anyone give me any pointers on how to make it do hyperfine constant calculations for excited states specifically? Is it in the definition of the molecule or can I simply use some keyword?
Thank you!
prop=(read,field)
The electric field is shown in the output under 'Electric Field'.
Zhaoxi Sun I'm not quite sure what the 'read' specification does. From the annoyingly single-sentence description in the user's reference, I'm guessing it will calculate the field at a particular coordinate around the molecule? If so, how do I specify, for example, the first excited singlet state?
Also I don't need the field, I need the gradient of the field so surely I would need to use prop=efg, not 'field'?
Mr. Cepaite,
You can use:
http://www.cup.uni-muenchen.de/ch/compchem/testindex.html
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