Program

Click here to download the pdf version of the program.

TimeWednesday March 30thThursday March 31stFriday April 1stSaturday April 2nd
9:00-9:20Welcome and Introduction
Roland Lindh 		Report: Application of MOLCAS for the Investigation of Low-Lying Electronic Structure and Magnetism of Mono- and Poly- Nuclear Lanthanide Compounds
Liviu Ungur		Departure
9:20-9:40Introduction of NewcomersReport: Interfacing with Molcas through HDF5 and Python
Steven Vancoillie
9:40-10:00Report: Current status of DMRG in Molcas
Markus Reiher		Report: Extended Wavefunction Analysis for Multireference Methods
Felix Plasser
10:00-10:20Report: DMRG-CASPT2 Applied for Spin-State Energetics of Metal-Oxo Porphyrins: Does it Work?
Quan Phung		Report: Nonadiabatic Couplings and Conical Intersections
Ignacio Fernández Galván
10:20-10:40Report: Recent Advancements in Multiconfigurational Pair-Density Functional Theory
Andrew Sand		Report: Normal Mode Analysis at the CASPT2 Level
Miquel Huix Rotllant
10:40-11:00Coffee break/PostersCoffee break/Posters
11:00-11:40Scientific Perspective: Time-Resolved X-ray Spectroscopy and Time-Resolved Photoelectron Spectroscopy
Michael Odelius		Scientific Perspective: A Theory for Bioinorganic Chemical Reactions: Can Multireference and Multiconfiguration Method Contribute?
Sason Shaik
11:40-12:00Report: Origin Independent Intensities in X-Ray Spectroscopy
Lasse Sørensen 		Report: Solvated Electron in Water. A Highly Coupled System for a QM/MM Method
Jose M. Hermida
12:00-12:20Report: Combining FCIQMC and CAS Strategies to Circumvent the Exponential Scaling in CASSCF Calculations
Giovanni Li Manni		Report: General Overview on the DFT/Embedding Code
Michael Böckers
12:20-12:40Report: Combining Hubbard Model and FCIQMC Methods for Solid State Studies
Dongxia Ma		Report:LH2 Bacteriochlorophylls Excitation Energies: Pushing the Envelope
Luca De Vico
12:40-14:10Welcome and IntroductionLunchbreak at KönigshoferLunchbreak at Königshofer
14:10-14:30Hands-on session part IReport: Molcas Implementation of SplitGAS, a Method for Strongly Correlated Systems
Sam Stoneburner		Report: Semiclassical Molecular Dynamics in MOLCAS
Alessio Valentini
14:30-14:50Report: Nonlinear Bidimensional Spectroscopy Based on Frozen Natural Orbital PT2 Approaches with MOLCAS
Javier Segarra Marti		Report: A Surface Hopping Algorithm for Nonadiabatic Minimum Energy Path Calculations
Igor Schapiro
14:50-15:10Report: CASPT2 - the IPEA Dilemma
Patrick Zobel		Report: Observe while it Happens: Catching Photobiology in the Act with Computer Simulations
Gerrit Groenhof
15:10-15:40Coffee breakCoffee break/PostersCoffee break/Posters
15:40-16:00Hands-on session part IILicensing of the Codes Developed in Molcas
Valera Veryazov		Open Discussion: Open Discussion: Does and Don't in Parallel Programming in Molcas
Valera Veryazov and Steven Vancoillie
16:00-16:10
16:10-16:30
16:30-16:50Discussions
16:50-17:00DiscussionsClosing Remarks
Roland Lindh
17:00-17:30
17:30-18:00Tour of Schlumberger Sparkling Wine Cellars
18:00-18:30
19:00-23:00Free/Inofficial DinnerConference Dinner at Heuriger Schübel-Auer