I am trying to determine the hyperfine structure of KLi excited states that are not available experimentally. It does not have to be absolutely exact but I'm wondering if there are ab initio or dft codes already out there to do so and if so, what is the best software to use.
There seem to be plenty of papers on hfs constants for ground states but almost none for excited states.
Mr. Cepaite,
Gaussian (www.gaussian.com) operates with a set of methods allowing to study subtle electronic effects in GS and ES. So that all can be object of analysis using static, dynamic, adiabatic, diabatic, etc. methods.
You can pay attention to:
http://gaussian.com/capabilities/.
Yes , it can used for these cases .This operates with many methods which allow to study different electronic states and the effects such as solvent effect .
Hello,
Probably, you should use WIEN2k codes for this, based FP-LAPW method. This code can calculate the hyperfine structure constants.
Best Wishes,
Enamul Haque
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