{"id":8,"date":"2015-11-04T11:53:13","date_gmt":"2015-11-04T11:53:13","guid":{"rendered":"https:\/\/molcas2016.univie.ac.at\/?page_id=8"},"modified":"2016-03-29T11:59:07","modified_gmt":"2016-03-29T10:59:07","slug":"program","status":"publish","type":"page","link":"https:\/\/molcas2016.univie.ac.at\/?page_id=8","title":{"rendered":"Program"},"content":{"rendered":"

Click here<\/a> to download the pdf version of the program.<\/p>\n\n\n\n\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t
Time<\/td>Wednesday March 30th<\/td>Thursday March 31st<\/td>Friday April 1st<\/td>Saturday April 2nd<\/td>\n<\/tr>\n
<\/td><\/td><\/td><\/td><\/td>\n<\/tr>\n
9:00-9:20<\/td><\/td>Welcome and Introduction
Roland Lindh <\/span><\/td>		Report: Application of MOLCAS for the Investigation of Low-Lying Electronic Structure and Magnetism of Mono- and Poly- Nuclear Lanthanide Compounds
Liviu Ungur<\/span><\/td>		Departure<\/td>\n<\/tr>\n
9:20-9:40<\/td><\/td>Introduction of Newcomers<\/td>Report: Interfacing with Molcas through HDF5 and Python
Steven Vancoillie<\/span><\/td>\n<\/tr>\n
9:40-10:00<\/td><\/td>Report: Current status of DMRG in Molcas
Markus Reiher<\/span><\/td>		Report: Extended Wavefunction Analysis for Multireference Methods
Felix Plasser<\/span><\/td>\n<\/tr>\n
10:00-10:20<\/td><\/td>Report: DMRG-CASPT2 Applied for Spin-State Energetics of Metal-Oxo Porphyrins: Does it Work?
Quan Phung<\/span><\/td>		Report: Nonadiabatic Couplings and Conical Intersections
Ignacio Fern\u00e1ndez Galv\u00e1n<\/span><\/td>\n<\/tr>\n
10:20-10:40<\/td><\/td>Report: Recent Advancements in Multiconfigurational Pair-Density Functional Theory
Andrew Sand<\/span><\/td>		Report: Normal Mode Analysis at the CASPT2 Level
Miquel Huix Rotllant<\/span><\/td>\n<\/tr>\n
10:40-11:00<\/td><\/td>Coffee break\/Posters<\/td>Coffee break\/Posters<\/td>\n<\/tr>\n
11:00-11:40<\/td><\/td>Scientific Perspective: Time-Resolved X-ray Spectroscopy and Time-Resolved Photoelectron Spectroscopy
Michael Odelius<\/span><\/td>		Scientific Perspective: A Theory for Bioinorganic Chemical Reactions: Can Multireference and Multiconfiguration Method Contribute?
Sason Shaik<\/span><\/td>\n<\/tr>\n
11:40-12:00<\/td><\/td>Report: Origin Independent Intensities in X-Ray Spectroscopy
Lasse S\u00f8rensen <\/span><\/td>		Report: Solvated Electron in Water. A Highly Coupled System for a QM\/MM Method
Jose M. Hermida<\/span><\/td>\n<\/tr>\n
12:00-12:20<\/td><\/td>Report: Combining FCIQMC and CAS Strategies to Circumvent the Exponential Scaling in CASSCF Calculations
Giovanni Li Manni<\/span><\/td>		Report: General Overview on the DFT\/Embedding Code
Michael B\u00f6ckers<\/span><\/td>\n<\/tr>\n
12:20-12:40<\/td><\/td>Report: Combining Hubbard Model and FCIQMC Methods for Solid State Studies
Dongxia Ma<\/span><\/td>		Report:LH2 Bacteriochlorophylls Excitation Energies: Pushing the Envelope
Luca De Vico<\/span><\/td>\n<\/tr>\n
12:40-14:10<\/td>Welcome and Introduction<\/td>Lunchbreak at K\u00f6nigshofer<\/a><\/td>Lunchbreak at K\u00f6nigshofer<\/a><\/td>\n<\/tr>\n
14:10-14:30<\/td>Hands-on session part I<\/td>Report: Molcas Implementation of SplitGAS, a Method for Strongly Correlated Systems
Sam Stoneburner<\/span><\/td>		Report: Semiclassical Molecular Dynamics in MOLCAS
Alessio Valentini<\/span><\/td>\n<\/tr>\n
14:30-14:50<\/td>Report: Nonlinear Bidimensional Spectroscopy Based on Frozen Natural Orbital PT2 Approaches with MOLCAS
Javier Segarra Marti<\/span><\/td>		Report: A Surface Hopping Algorithm for Nonadiabatic Minimum Energy Path Calculations
Igor Schapiro<\/span><\/td>\n<\/tr>\n
14:50-15:10<\/td>Report: CASPT2 - the IPEA Dilemma
Patrick Zobel<\/span><\/td>		Report: Observe while it Happens: Catching Photobiology in the Act with Computer Simulations
Gerrit Groenhof<\/span><\/td>\n<\/tr>\n
15:10-15:40<\/td>Coffee break<\/td>Coffee break\/Posters<\/td>Coffee break\/Posters<\/td>\n<\/tr>\n
15:40-16:00<\/td>Hands-on session part II<\/td>Licensing of the Codes Developed in Molcas
Valera Veryazov<\/span><\/td>		Open Discussion: Open Discussion: Does and Don't in Parallel Programming in Molcas
Valera Veryazov and Steven Vancoillie<\/span><\/td>\n<\/tr>\n
16:00-16:10<\/td>\n<\/tr>\n
16:10-16:30<\/td>\n<\/tr>\n
16:30-16:50<\/td>Discussions<\/td>\n<\/tr>\n
16:50-17:00<\/td>Discussions<\/td>Closing Remarks
Roland Lindh<\/span><\/td>\n<\/tr>\n
17:00-17:30<\/td>\n<\/tr>\n
17:30-18:00<\/td>Tour of Schlumberger Sparkling Wine Cellars<\/a><\/td>\n<\/tr>\n
18:00-18:30<\/td>\n<\/tr>\n
19:00-23:00<\/td><\/td>Free\/Inofficial Dinner<\/td>Conference Dinner at Heuriger Sch\u00fcbel-Auer<\/a><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n","protected":false},"excerpt":{"rendered":"

Click here to download the pdf version of the program.<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"ngg_post_thumbnail":0,"footnotes":""},"class_list":["post-8","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=\/wp\/v2\/pages\/8","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=8"}],"version-history":[{"count":12,"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=\/wp\/v2\/pages\/8\/revisions"}],"predecessor-version":[{"id":166,"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=\/wp\/v2\/pages\/8\/revisions\/166"}],"wp:attachment":[{"href":"https:\/\/molcas2016.univie.ac.at\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=8"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}