I would like to run a CISD calculation (Gaussian 16) for the triplet excited state, starting from a HF reference determinant of a closed-shell structure. In a CIS calculation I can include the option "triplet", but for a CISD? I checked on Gaussian website but I did not find any answers.
Thank you.
Dear Gaetano Ricci,
Did you try simply to put " 0 3" (0 for charge and 3 for multiplicity) before the coordinates of your atoms ?
Dear Corentin Lefebvre,
but by doing this I change the HF reference determinant, right?
You're right, I didn't raise the fact you were using a HF reference determinant ; for this purpose, were the calculations for this reference made for excited states ? Otherwise, as you mentionned you can include the option "triplets" with CISD calculation for closed-shell systems.
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