[DFTB-Plus-User] Excited state forces
Lyu, Dongyu
dlyu at constructor.university
Wed Mar 13 11:54:47 CET 2024
Dear DFTB-plus-User group,
I tried to calculate the excited state forces for a charged molecule and got the warning that they are not implemented yet for fractional occupations. However, in the detailed.out output, there is one collum "Total Forces" reported at the end of the file. Are they the ground state forces or?
Thanks for your help!
Best regards,
Dongyu
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