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IMA Special Workshop:

MOLCAS

May 4-8, 2009

Organizer: Roland Lindh, Department of Theoretical Chemistry, Lund University

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Description:

This 5-day workshop is an hands-on training on MOLCAS, a quantum chemistry software package. MOLCAS is a research tool for scientists, and was developed by the Lund quantum chemistry group. The basic philosophy behind MOLCAS is to develop methods that will allow an accurate ab initio treatment of very general electronic structure in small molecules in both ground and excited states, to more versatile procedures applied to systems of large size.

The workshop is aimed at users and potential users of the MOLCAS suite. The workshop will consist of 8 hours of lectures and 17 hours of practical sessions. Participants are encouraged to bring their own problems to solve. Researchers interested in using MOLCAS as a platform to implement their own software are also welcome.

The workshop is structured is based on problem solving. Main topics to be covered include:

  • Overview of MOLCAS 7.2, its possibilities, capabilities, and easy ways to handle installation, run calculations, and interpret results.
  • How to design a quantum chemical calculation with MOLCAS: geometries, basis sets, input building.
  • Overview of single-reference methods.
  • Multiconfigurational approaches.
  • Structure optimizations.
  • Calculation of properties.
  • Solvent effects in quantum chemistry.
  • Case studies: bring your own problem.
  • MOLCAS as a development platform.

The workshop labs will make use of computers, where simple calculations will be run. Participants are requested to bring their own portable computer for this purpose.

Lectures and computer sessions will be given by different MOLCAS authors from the Department of Theoretical Chemistry of Lund University, Sweden and the Institute of Molecular Science of the University of Valencia.

Please note that due to the format of this workshop, space is limited to 35 participants. Successful applicants are selected based on qualification and research goals.

Prerequisites: Participants should have a background in quantum chemistry and some experience in scientific computing.

Application procedure: Applicants are asked to complete an application form.

Application deadline: April 17, 2009 (successful applicants will be notified by April 20, 2009)

Schedule
Monday | Tuesday | Wednesday | Thursday | Friday
  Monday, May 4
Arrival day
From 2:00pm - 6:00pm Registration and hardware/software verification
(Roland Lindh and Valera Veryazov)
Lind Hall 305
  Tuesday, May 5
8:30am-8:45am Welcome to the IMA Fadil Santosa (University of Minnesota) Lind Hall 305
8:45am-9:00am Presentation of the workshop Roland Lindh (Lund University) Lind Hall 305
9:00am-10:00am Lecture 1: Overview of MOLCAS Valera Veryazov (Lund University) Lind Hall 305
10:00am-10:30am Coffee break   Lind Hall 400
10:30am-11:15am Lecture 2: Basis sets, CD/RI Roland Lindh (Lund University) Lind Hall 305
11:15am-12:00pm Lecture 3: Use of symmetry
HF, DFT 		Valera Veryazov (Lund University), Per-Åke Malmqvist (Lund University) Lind Hall 305
12:00pm-1:30pm Lunch    
1:30pm-3:00pm Lab 1: Code installation, testing, tailoring, tools...   Lind Hall 305
3:00pm-3:30pm Coffee break   Lind Hall 400
3:30pm-4:30pm Lecture 4: Multiconfigurational methods: CASSCF/CASPT2 Roland Lindh (Lund University) Lind Hall 305
4:30pm-5:30pm Lab 2: Point energy calculations HF, DFT   Lind Hall 305
5:30pm-7:00pm Lab 3: Point energy calculations CASSCF, CASPT2   Lind Hall 305
  Wednesday, May 6
8:30am-9:00am Coffee   Lind Hall 400
9:00am-10:00am Lecture 5: Geometry optimizations with and without constraints Roland Lindh (Lund University) Lind Hall 305
10:00am-10:30am Coffee break   Lind Hall 400
10:30am-12:30pm Lab 4: Structure optimizations (minima, Hessian)   Lind Hall 305
12:30pm-2:00pm Lunch    
2:00pm-3:00pm Lecture 6: Relativistic calculations Per-Åke Malmqvist (Lund University) Lind Hall 305
3:00pm-3:30pm Coffee break   Lind Hall 400
3:30pm-5:00pm Lab 5: Structure optimizations (transition states, reactions, geometrical constraints)   Lind Hall 305
5:00pm-5:30pm Lecture 7: MOLCAS for advanced users Valera Veryazov (Lund University) Lind Hall 305
5:30pm-7:00pm Lab 6: MOLCAS as a development platform. Implementing codes in MOLCAS   Lind Hall 305
  Thursday, May 7
8:30am-9:00am Coffee   Lind Hall 400
9:00am-10:00am Lecture 8: Excited states Luis Serrano-Andrés (University of Valencia) Lind Hall 305
10:00am-10:30am Coffee break   Lind Hall 400
10:30am-11:30am Lab 7: Excited states (SA-CASSCF, CASPT2)   Lind Hall 305
11:30am-12:30pm Lab 8: Excited states and symmetry   Lind Hall 305
12:30pm-2:00pm Lunch    
2:00pm-3:00pm Lab 8: cont.   Lind Hall 305
3:00pm-3:30pm Coffee break   Lind Hall 400
3:30pm-5:00pm Lab 9: Excited states (optimizations, crossings, minimum energy paths)   Lind Hall 305
5:00pm-6:30pm Lab 10: Exited states CASSI, SOC   Lind Hall 305
7:00pm-8:30pm Workshop Dinner at Pagoda   Pagoda Restaurant
1417 4th St. SE
Minneapolis, MN
612-378-4710 
  Friday, May 8
8:30am-9:00am Coffee   Lind Hall 400
9:00am-9:30am Lecture 9: QM/MM in Molcas Roland Lindh (Lund University) Lind Hall 305
9:30am-10:00am Lecture 10: Solvent models Luis Serrano-Andrés (University of Valencia) Lind Hall 305
10:00am-10:30am Coffee break   Lind Hall 400
10:30am-11:30am Lab 11: Solvent models (ground and excited states)   Lind Hall 305
11:30am-12:30pm Lecture 11: Handling problems in MOLCAS (convergence, orbital selection, etc.) Luis Serrano-Andrés (University of Valencia) Lind Hall 305
12:30pm-2:00pm Lunch    
2:00pm-2:30pm Conclusions Roland Lindh (Lund University) Lind Hall 305
2:30pm-2:40pm Group photo   Lind Hall 305
2:40pm-3:10pm Coffee and handing out of diplomas   Lind Hall 400
3:10pm-4:10pm Open Lab (voluntary presence)   Lind Hall 305


LIST OF CONFIRMED PARTICIPANTS

NameDepartmentAffiliation
Sun Young BuDepartment of Mathematics University of North Carolina
Ajitha DevarajanDepartment of Chemistry Iowa State University
Allison Lee DzubakComputational Chemistry Department University of Minnesota
Luke Fiedler University of Minnesota
Alexander GaenkoAmes Laboratory Iowa State University
Mark S. HermanInstitute for Mathematics and its Applications University of Minnesota
Leah Yakeerah IsseroffChemical Engineering Department Princeton University
Alexander IzzoDepartment of Mathematics and Statistics Bowling Green State University
Dalal KananDepartment of Chemistry Princeton University
Svetlana KotochigovaPhysics Department Temple University
David KrisiloffDepartment of Chemistry Princeton University
Laura Largo EscuderoDepartment of Chemistry University of Minnesota
Chiun-Chang LeeDepartment of Mathematics National Taiwan University
Hannah Ruth LeverentzDepartment of Chemistry University of Minnesota
Peilin LiaoDepartment of Chemistry Princeton University
Roland LindhDepartment of Theoretical Chemistry Lund University
Chun LiuInstitute for Mathematics and its Applications University of Minnesota
Per-Åke MalmqvistTheoretical Chemistry Lund University
Manjeera Mantina University of Minnesota
Victor B. OyeyemiDepartment of Chemical Engineering Princeton University
Huo-Lei PengDepartment of Chemistry Ohio State University
Neeraj RaiDepartment of Chemistry University of Minnesota
Andrew RitzmannChemical Engineering Department Princeton University
Mikhail RyazantsevDepartment of Physical Science Bowling Green State University
Daniel SadowskyDepartment of Chemistry University of Minnesota
Anna SankariDepartment of Synchrotron Radiation Research Lund University
Fadil SantosaInstitute for Mathematics and its Applications University of Minnesota
Luis Serrano-AndrésMolecular Science Institute University of Valencia
Panida SurawatanawongDepartment of Chemistry Texas A & M University
Valera Veryazov Department of Theoretical Chemistry Lund University
Bess VlaisavljevichDepartment of Chemistry University of Minnesota
Bo Wang University of Minnesota
Ke YangDepartment of Chemistry University of Minnesota
Jingjing ZhengChemistry Department University of Minnesota
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