DIRAC: excited states, nroots and molecule charge

[Timur Zalialiutdinov]

Dear Dirac users! I have the following .inp file for the single Cs atom given by its ECP and basis set in .mol file

**DIRAC
.WAVE FUNCTION
**MOLECULE
.CHARGE
1
**HAMILTONIAN
.ECP
**WAVE FUNCTION
.SCF
*SCF
.MAXITR
200
.RELCCSD
**RELCCSD
.ENERGY
.EOMCC
*EOMCC
*END OF INPUT

My question is: How to calculate excited states with EACCSD: (Electron affinity EOMCCSD method)? In NWchem, for example, I just set charge 1 and in TCE block choose eaccsd. 

 

[Andre Gomes]

Hi,

Please have a look at the RELCCSD input options, and in particular for eom-ea, here

https://diracprogram.org/doc/release-24/manual/wave_function/relccsd.html#ea

Bottom line is that you need to specify the EA keyword, along with the symmetry(is) of the state(s) you want (the first number, which may vary from point group to point group) and the number of roots.

Best regards,

Andre

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