How can I simulate VCD spectra at DFT level?

1

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

2

I strongly suspect that we don’t have this technology, but @crawdad is most likely to know.

3

No, we can’t 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.

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4

Dear Crawford,

Would you mind sharing a tutorial how to use MP2 to calculate VCD spectra?

Thank you very much,

Xue Gao

5

There is Chapter 6 of a doctoral thesis released this year, but the corresponding paper has yet to be published.

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6

There is no publicly available implementation of MP2-level VCD.

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Thank you very much.

8

Thank you very much. It seems that I need to try something else.

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