Dear PSI4 developer and user,
I am trying to use PSI4 to simulate VCD spectra at DFT theory level. However, I cannot find any instruction how to do it. Any advice is welcome.
Thank you very much,
Xue Gao
Dear PSI4 developer and user,
I am trying to use PSI4 to simulate VCD spectra at DFT theory level. However, I cannot find any instruction how to do it. Any advice is welcome.
Thank you very much,
Xue Gao
No, we canβt do this using HF or DFT methods in Psi4. We are working on higher-level (i.e. MP2 and CC) implementations, but those will take quite a while longer to complete.
Dear Crawford,
Would you mind sharing a tutorial how to use MP2 to calculate VCD spectra?
Thank you very much,
Xue Gao
There is Chapter 6 of a doctoral thesis released this year, but the corresponding paper has yet to be published.
There is no publicly available implementation of MP2-level VCD.
Thank you very much.
Thank you very much. It seems that I need to try something else.
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