TDDFT for triplets
Posted: Thu Apr 16, 2020 5:24 am
Hello,
I'm testing TDDFT (ALGO=TDHF) for the excitation energies of formaldehyde. For singlet excitations, the result is consistent with literatures. However, for LTRIPLET=T, the excitation energy is simply the IP values and the orbital characters are also incorrect. Am I missing something?
Best,
Xiaoming
I'm testing TDDFT (ALGO=TDHF) for the excitation energies of formaldehyde. For singlet excitations, the result is consistent with literatures. However, for LTRIPLET=T, the excitation energy is simply the IP values and the orbital characters are also incorrect. Am I missing something?
Best,
Xiaoming