sTDA webpage has now moved to GitHub: https://github.com/grimme-lab/stda¹

Welcome to the website of the simplified Tamm-Dancoff approach for excited states termed sTDA,
by Stefan Grimme
J. Chem. Phys. 138, 244104 (2013); DOI:10.1063/1.4811331

Link to the article at JCP ²

For improved spectra, it is possible to calclulate excited states via the simplified time-dependent density functional theory (sTD-DFT) approach,
by C. Bannwarth and S. Grimme
Comput. Theor. Chem., 1040-1041 , 45-53 (2014); DOI: 10.1016/j.comptc.2014.02.023

Link to the article at CTC ³

The sTDA program allows fast calculation of excited states. It is interfaced to TURBOMOLE, GAUSSIAN, TERACHEM, MOLPRO, and Q-CHEM. Spectra may be plotted and visualized with the SpecDis ⁴ program.

In combination with the extended tight-binding (xtb⁵) Hamiltonian for the ground state, ultrafast computation of spectra is possible with the sTDA-xTB scheme
by S. Grimme and C. Bannwarth
J. Chem. Phys., 145, 054103 (2016); DOI:10.1063/1.4959605

Link to the article at JCP ⁶

Contents

• User manual (pdf)⁷
• sTDA executable (64 bit) ⁸
• g_spec (64 bit; spectroscopic data processing tool) ⁹
• g2molden (64 bit; tool to interface with Gaussian 09)¹⁰
• xtb (please send an email request for a copy of the program)
• qc2molden.sh¹¹ (bash script to interface with Q-CHEM 5.1)
• nto-xtb2fakeT.sh ¹²(bash script to interface with TheoDORE and generate NTOs)

News

08.06.2018

• Added capabilities: dynamic (hyper)polarizabilities, two-photon absorption, and excited-state absorption
• Interface with Q-CHEM (qc2molden.sh script)
• Generation of natural transition orbitals (nto-xtb2fakeT.sh script and interface with TheoDORE)
• Manual updated

08.08.2016:

• Improved efficiency and OMP parallelization
• Interfaced to xTB program
• A+B/2 correction for velocity dipole rotatory strengths in sTDA

05.04.2016:

• Small manual and g2molden update

25.09.2015:

• Bugfix in g2molden tool
• Manual updated

29.10.2014: New version (1.4) released:

• sTDA program is now interfaced to TeraChem
• Eigenvectors may be printed (Turbomole format)
• Small bugfixes

26.08.2014: New version (1.3) released:

• Interfacing with Gaussian 09 possible (via g2molden)

20.02.2014: New version (1.2) released:

• Molden file now serves as input
• sTD-DFT method included