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td-dft

Here are 5 public repositories matching this topic...

grimme-lab / stda

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

computational-chemistry quantum-chemistry excited-states td-dft spin-flip nonlinear-response

Updated Sep 12, 2023
Fortran

radi0sus / orca_uv

Plots absorption spectra from from ORCA output files

python spectrum dft jupyter plot jupyter-notebook python3 gaussian computational-chemistry quantum-chemistry convolution matplotlib orca spectra orca-quantum-chemistry td-dft uv-vis uvvis stick-spectrum

Updated Oct 2, 2024
Python

twhughes / TD-DFT

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

density-functional-theory quantum-espresso ce-tddft td-dft

Updated Dec 3, 2018
Fortran

radi0sus / orca_st

Easily transfer selected states from ORCA output files into tables

python spectrum markdown dft pandoc python3 computational-chemistry docx quantum-chemistry orca spectra tables orca-quantum-chemistry td-dft uv-vis uvvis

Updated Nov 1, 2024
Python

radi0sus / orca_st-go

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

go spectrum markdown golang dft computational-chemistry quantum-chemistry orca tables orca-quantum-chemistry td-dft uv-vis uvvis

Updated Nov 1, 2024
Go

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