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sTDA - A simplified Tamm-Dancoff density functional approach for electronic excitation spectra

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

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

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 program.

In combination with the extended tight-binding (xtb) 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

Contents

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

 

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