OpenMolcas e-Meeting – Programme

All times are given in British Summer Time (BST, UTC+1).

Tuesday, 29th June

13:00-15:20Session 1Chair: Ignacio Fdez. Galván
13:00-13:10Check in
13:10-13:35OpeningFelix Plasser / Roland Lindh
13:35-14:10Machine Learning Supported Molecular Geometry Optimizations: the Restricted Variance Optimization ProcedureRoland Lindh (Uppsala University)
14:10-14:35A high-level multireference approach to simulating soft X-ray spectroscopy of molecules; methods, spectra and insightsFrancesco Motorsi (University of Bologna)
14:35-15:20Conversation cardsValera Veryazov (Lund University)
15:20-17:10Session 2Chair: Luis Manuel Frutos
15:20-15:55The localized active space methodLaura Gagliardi (University of Chicago)
15:55-16:20OpenCAP: A new tool for multi-configurational and Feshbach resonancesJames Gayvert (Boston University)
16:20-16:45A multiconfiguration pair-density functional theory approach to molecular junctionsAndrew Sand (Butler University)
16:45-17:10Massively parallel and accelerated fragment non-orthogonal configuration interaction with OpenMolcas and GronOR.Tjerk Straatsma (Oak Ridge National Laboratory)

Wednesday, 30th June

09:30-11:55Session 3Chair: Francesco Aquilante
09:30-10:05Spin-vibration coupling in magnetic moleculesNicholas Chilton (The University of Manchester
10:05-10:30Ab initio derivation of magnetic interaction in lanthanide-radical systemsLiviu Ungur (National University of Singapore)
10:30-10:55Coffee Break
10:55-11:30Excited-State Dynamics of Transition Metal ComplexesPatrick Zobel (University of Vienna)
11:30-11:55Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)Yoshio Nishimoto (Kyoto University)
11:55-13:00Lunch Break
13:00-15:20Session 4
13:00-14:35Discussion: Future of OpenMolcas
– Python Interface/API to OpenMolcas
– CPU+GPU environments
– HDF5 files and tools to process them
Thomas Bondo Pedersen (University of Oslo)
14:35-15:20Conversation cardsValera Veryazov (Lund University)
15:20-17:10Session 5Chair: Massimo Olivucci
15:20-15:55Multibillion COLUMBUS MRCI Calculations within a MOLCAS EnvironmentHans Lischka (University of Vienna)
15:55-16:20SCEPIC – A New Tool for Generating AIMPs for OpenMolcas calculationsErnst Larsson (Lund University)
16:20-16:45Ultrafast electron dynamics with OpenMolcasSergey I. Bokarev (Rostock University)
16:45-17:10Electronic structure and oxidation state in copper catalystsBess Vlaisavljev (University of South Dakota)

Thursday, 1st July

09:30-11:55Session 6Chair: Igor Schapiro
09:30-10:05Stochastic Generalized Active Space Self-Consistent Field: Theory and ApplicationOskar Weser (Max Planck Institute for Solid State Research)
10:05-10:30ASEC-FEG Methodology: Application to Rhodopsin and Rhodopsin-mimicking SystemsMikhail Ryazantsev (Saint Petersburg State University)
10:30-10:55Coffee Break
10:55-11:30When the position prevails over the nature of the substituents: the photostability landscape of unnatural nucleobasesInés Corral Pérez (Autonomous University of Madrid)
11:30-11:55Recent developments in the CASPT2 module of OpenMolcasStefano Battaglia (Uppsala University)
11:55-13:00Lunch Break
13:00-15:20Session 7 – Flash Presentations
(7 min talk + 3 min discussion)
Chair: Luca De Vico
13:00-13:10Why can’t my ultra-bright compound be a laser material? Let OpenMolcas be your guiding lightLuis Cerdán (University of Valencia)
13:10-13:20Photochemistry and stratospheric photodynamics of HOSO and HOSO2: key intermediates in solar geoengineering to address global warmingJavier Carmona-García (University of Valencia)
13:20-13:30Nuclear-electronic all-particle density matrix renormalization groupRobin Feldmann (ETH Zurich)
13:30-13:40Predicting Excited States Properties with Neural NetworksPin-Han Chen (University of Valencia)
13:40-13:50Photoinduced oxetane decomposition reaction by UV light: Inverting the Paternò-Büchi reactionMiriam Navarette (University of Valencia)
14:00-14:10Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet GapsSoumen Ghosh (Max-Planck-Institute for Coal Research)
14:10-14:20Automated QM/MM model screening of rhodopsin variants displaying enhanced fluorescenceLaura Pedraza-González (University of Siena)
14:20-14:30Different parallel strategies for different systems, assisted by Machine-Learning or Charm++ frameworkYingjin Ma (Chinese Academy of Sciences)
14:35-15:20Conversation cardsValera Veryazov (Lund University)
15:20-17:10Session 8Chair: Markus Oppel
15:20-15:55Fluorescent nucleobases – Designed to ShineAntonio Carlos Borin (University of São Paulo)
15:55-16:20The QCMaquis project: recent developments and future challengesAlberto Baiardi (ETH Zurich)
16:20-16:45Multi-reference Approach to the Computation of Double-Core-Hole Shake-up SpectraBruno Nunes Cabral Tenorio (Technical University of Denmark)
16:45-17:10Spin-pure stochastic CASSCF applied to iron-sulfur cubaneWerner Dobrautz (Max Planck Institute for Solid State Research)

Friday, 2nd July

09:30-12:10Session 9Chair: Quan Phung
09:30-10:05Python based modular frameworks for quantum chemical calculationsAndreas Dreuw (Heidelberg University)
10:05-10:30Benchmarking the performance of SS, MS and XMS flavors of CASPT2 in mixed quantum classical non-adiabatic dynamics: the ultrafast deactivation of UridineArtur Nenov (University of Bologna)
10:30-10:55Coffee Break
10:55-11:30A route towards the theoretical characterization of ground and excited states of Fe8-sulfur clustersGiovanni Li Manni (Max Planck Institute for Solid State Research)
11:30-11:55XCHEM: Studying the electronic continuum with the help of OpenMolcasJesús González-Vázquez (Autonomous University of Madrid)
11:55-12:15CloseFelix Plasser / Roland Lindh