td-dft

std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)

Plots absorption spectra from from ORCA output files

Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files

Easily transfer selected states from ORCA output files into tables

Extended CycleChemist to become a hardened, DFT-validated RL framework for organic photovoltaic (OPV) discovery, combining generative transformers, structural plausibility gating, and TD-DFTB oracle validation.

Plot optical spectra from ORCA output files (TD-DFT, IR, Raman, VPT2, ESD), and experimental data.

Interactive browser-based UV-Vis spectrum analysis and export from ORCA output files.

Easily transfer selected states from ORCA output files into tables (Go Edition)

Structure–spectrum relation for the NIR intervalence band of LnPc2 double-deckers: data, code and LnPc2 Explorer