Release of TheoDORE 3.1

Version 3.1 of the TheoDORE wavefunction analysis package is available. Download the current version below.

New features of TheoDORE 3.1

  • Transition charges for ionic/covalent states
  • Fixes for Q-Chem EOM-CC and fchk
  • Fixes for Columbus, Turbomole
TheoDORE – Download

Download the newest release of the TheoDORE wavefunction analysis program – TheoDORE 3.1.1 (23 June 2023)

Size: 12 MB
Version: 3.1.1

Full release notes

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Quantum Bio-Inorganic Chemistry

Next Wednesday, 29 September 2021, Felix will host a discussion session for the quantum bio-inorganic chemistry society together with Ilaria Ciofini and Sebastian Mai.

Topic: Classification and Analysis of Excited-state Wavefunctions in Transition Metal Complexes

You can find more information here and a preview of the introduction slides here.

This discussion will cover formal aspects – what do we even mean by excited-state character and is it physically observable – along with more practical aspects of how to characterise states effectively.

Let me know if you have an questions you would like us to discuss.