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Quantum Chemistry of Excited States QCES-2025



QCES-2025 Schedule
  • Day 1, 29/09
    • 9.00 - 9.15 Opening
    • 9.15-12.00 Overview of modern Quantum Chemistry (VV+KP)
    • 12.00-13.00 Lunch
    • 13.00-17.00 Set up of the lab. Hartree-Fock (VV). Basis Sets (VV)
    • 17.00-18.00 Discussion
  • Day 2, 30/09
    • 9.00-12.00 DFT and TDDFT (FP)
    • 12.00-13.00 Lunch
    • 13.00-17.00 Single reference methods. Response theory (KP)
    • 17.00-18.00 Poster session
  • Day 3, 1/10
    • 9.00-12.00 Electron correlation (LDV+GLM)
    • 12.00-13.00 Lunch
    • 13.00-16.00 Classification and analysis of excited states (FP)
    • 16.00-19.00 Excursion
  • Day 4, 2/10
    • 9.00-12.00 New development in multiconfigurational theory (LDV, GLM)
    • 12.00-13.00 Lunch
    • 13.00-17.00 Multistate CASPT2 and alternative PT2 (LDV,GLM)
    • 17.00-18.00 Discussion
    • 19.00 - Dinner
  • Day 5, 3/10
    • 9.00-12.00 Spectroscopy. Theory and experiment (RSD)
    • 12.00-13.00 Lunch
    • 13.00-16.00 Environmental effects (VV)
    • 16.00 - Conclusion and departure

Additional instructions for installing LUSCUS.
  • Linux. If compilation of LUSCUS fail, download the source from Code section, not tar.gz file.
  • Windows. Create a file luscus.bat with the following content:
    SET LUSCUS_DIR="location of luscus"
    luscus.exe
  • Mac. Check the version of your Mac OS (Apple icon ->About This Mac).
    goto https://www.macports.org/install.php and click on your version of Mac OS to install MacPorts
    goto https://www.xquartz.org and install xQuartz
    Open terminal and run:
    sudo port install gtkglext
    sudo port install cmake

    Download Luscus, use terminal to
    gzip -d luscus_0.8.6.tar.gz
    tar -xf luscus_0.8.6.tar
    cd luscus_0.8.6/build
    cmake ..
    make
    sudo make install

    now you can run luscus by: xinit luscus