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 and MOLPRO. 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

08.08.2016:
  • 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
Impressum Last modified 14.03.2017 W. Reckien