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Two new students, Umatur Rehman and James Turner, joined the group as PhD students. Welcome!

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

Full release notes

Loughborough University is looking to recruit up to three academics at any level (Lecturer to Professor) for the Chemistry Department. Closing date: 03 April.

Science | Join us and make a difference | Loughborough University

Brief summary of essential criteria:

• High-quality research record
• Ability to teach Physical Chemistry or Biochemistry

Mariana T. do Casal from Mario Barbatti’s group in Marseille is joining us for six weeks. She will be working on double excitations in conjugated chromophores as used within the Boost Crop project.

Welcome Mariana!

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.