All times are given in British Summer Time (BST, UTC+1).
Tuesday, 29th June
| 13:00-15:20 | Session 1 | Chair: Ignacio Fdez. Galván |
| 13:00-13:10 | Check in | |
| 13:10-13:35 | Opening | Felix Plasser / Roland Lindh |
| 13:35-14:10 | Machine Learning Supported Molecular Geometry Optimizations: the Restricted Variance Optimization Procedure | Roland Lindh (Uppsala University) |
| 14:10-14:35 | A high-level multireference approach to simulating soft X-ray spectroscopy of molecules; methods, spectra and insights | Francesco Motorsi (University of Bologna) |
| 14:35-15:20 | Conversation cards | Valera Veryazov (Lund University) |
| 15:20-17:10 | Session 2 | Chair: Luis Manuel Frutos |
| 15:20-15:55 | The localized active space method | Laura Gagliardi (University of Chicago) |
| 15:55-16:20 | OpenCAP: A new tool for multi-configurational and Feshbach resonances | James Gayvert (Boston University) |
| 16:20-16:45 | A multiconfiguration pair-density functional theory approach to molecular junctions | Andrew Sand (Butler University) |
| 16:45-17:10 | Massively parallel and accelerated fragment non-orthogonal configuration interaction with OpenMolcas and GronOR. | Tjerk Straatsma (Oak Ridge National Laboratory) |
Wednesday, 30th June
| 09:30-11:55 | Session 3 | Chair: Francesco Aquilante |
|---|---|---|
| 09:30-10:05 | Spin-vibration coupling in magnetic molecules | Nicholas Chilton (The University of Manchester |
| 10:05-10:30 | Ab initio derivation of magnetic interaction in lanthanide-radical systems | Liviu Ungur (National University of Singapore) |
| 10:30-10:55 | Coffee Break | |
| 10:55-11:30 | Excited-State Dynamics of Transition Metal Complexes | Patrick Zobel (University of Vienna) |
| 11:30-11:55 | Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2) | Yoshio Nishimoto (Kyoto University) |
| 11:55-13:00 | Lunch Break | |
| 13:00-15:20 | Session 4 | |
| 13:00-14:35 | Discussion: Future of OpenMolcas – Python Interface/API to OpenMolcas – CPU+GPU environments – HDF5 files and tools to process them | Thomas Bondo Pedersen (University of Oslo) |
| 14:35-15:20 | Conversation cards | Valera Veryazov (Lund University) |
| 15:20-17:10 | Session 5 | Chair: Massimo Olivucci |
| 15:20-15:55 | Multibillion COLUMBUS MRCI Calculations within a MOLCAS Environment | Hans Lischka (University of Vienna) |
| 15:55-16:20 | SCEPIC – A New Tool for Generating AIMPs for OpenMolcas calculations | Ernst Larsson (Lund University) |
| 16:20-16:45 | Ultrafast electron dynamics with OpenMolcas | Sergey I. Bokarev (Rostock University) |
| 16:45-17:10 | Electronic structure and oxidation state in copper catalysts | Bess Vlaisavljev (University of South Dakota) |
Thursday, 1st July
| 09:30-11:55 | Session 6 | Chair: Igor Schapiro |
|---|---|---|
| 09:30-10:05 | Stochastic Generalized Active Space Self-Consistent Field: Theory and Application | Oskar Weser (Max Planck Institute for Solid State Research) |
| 10:05-10:30 | ASEC-FEG Methodology: Application to Rhodopsin and Rhodopsin-mimicking Systems | Mikhail Ryazantsev (Saint Petersburg State University) |
| 10:30-10:55 | Coffee Break | |
| 10:55-11:30 | When the position prevails over the nature of the substituents: the photostability landscape of unnatural nucleobases | Inés Corral Pérez (Autonomous University of Madrid) |
| 11:30-11:55 | Recent developments in the CASPT2 module of OpenMolcas | Stefano Battaglia (Uppsala University) |
| 11:55-13:00 | Lunch Break | |
| 13:00-15:20 | Session 7 – Flash Presentations (7 min talk + 3 min discussion) | Chair: Luca De Vico |
| 13:00-13:10 | Why can’t my ultra-bright compound be a laser material? Let OpenMolcas be your guiding light | Luis Cerdán (University of Valencia) |
| 13:10-13:20 | Photochemistry and stratospheric photodynamics of HOSO and HOSO2: key intermediates in solar geoengineering to address global warming | Javier Carmona-García (University of Valencia) |
| 13:20-13:30 | Nuclear-electronic all-particle density matrix renormalization group | Robin Feldmann (ETH Zurich) |
| 13:30-13:40 | Predicting Excited States Properties with Neural Networks | Pin-Han Chen (University of Valencia) |
| 13:40-13:50 | Photoinduced oxetane decomposition reaction by UV light: Inverting the Paternò-Büchi reaction | Miriam Navarette (University of Valencia) |
| 14:00-14:10 | Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps | Soumen Ghosh (Max-Planck-Institute for Coal Research) |
| 14:10-14:20 | Automated QM/MM model screening of rhodopsin variants displaying enhanced fluorescence | Laura Pedraza-González (University of Siena) |
| 14:20-14:30 | Different parallel strategies for different systems, assisted by Machine-Learning or Charm++ framework | Yingjin Ma (Chinese Academy of Sciences) |
| 14:35-15:20 | Conversation cards | Valera Veryazov (Lund University) |
| 15:20-17:10 | Session 8 | Chair: Markus Oppel |
| 15:20-15:55 | Fluorescent nucleobases – Designed to Shine | Antonio Carlos Borin (University of São Paulo) |
| 15:55-16:20 | The QCMaquis project: recent developments and future challenges | Alberto Baiardi (ETH Zurich) |
| 16:20-16:45 | Multi-reference Approach to the Computation of Double-Core-Hole Shake-up Spectra | Bruno Nunes Cabral Tenorio (Technical University of Denmark) |
| 16:45-17:10 | Spin-pure stochastic CASSCF applied to iron-sulfur cubane | Werner Dobrautz (Max Planck Institute for Solid State Research) |
Friday, 2nd July
| 09:30-12:10 | Session 9 | Chair: Quan Phung |
| 09:30-10:05 | Python based modular frameworks for quantum chemical calculations | Andreas Dreuw (Heidelberg University) |
| 10:05-10:30 | Benchmarking the performance of SS, MS and XMS flavors of CASPT2 in mixed quantum classical non-adiabatic dynamics: the ultrafast deactivation of Uridine | Artur Nenov (University of Bologna) |
| 10:30-10:55 | Coffee Break | |
| 10:55-11:30 | A route towards the theoretical characterization of ground and excited states of Fe8-sulfur clusters | Giovanni Li Manni (Max Planck Institute for Solid State Research) |
| 11:30-11:55 | XCHEM: Studying the electronic continuum with the help of OpenMolcas | Jesús González-Vázquez (Autonomous University of Madrid) |
| 11:55-12:15 | Close | Felix Plasser / Roland Lindh |