From: Adam T. <a-t...@st...> - 2008-07-18 17:36:16
|
I'm looking to support parsing TD-DFT calcs in ADF, but we still need to create a TD test file (dvb_td). Are there a certain number of excitations that should be in this file? Are we handling both triplet (spin-forbidden) and singlet (spin-allowed) excited states? Adam |