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Abstracts and Talk Materials
MOLCAS
May 04-08, 2009


Roland Lindh - Lund University
http://www.pac.uu.se/Kvantkemi/People/Researchers/Roland_Lindh/

Presentation of the workshop
May 05, 2009 8:45 am - 9:00 am


 

Lecture 2: Basis sets, CD/RI
May 05, 2009 10:30 am - 11:15 am


 

Lecture 4: Multiconfigurational methods: CASSCF/CASPT2
May 05, 2009 3:30 pm - 4:30 pm


 

Lecture 5: Geometry optimizations with and without constraints
May 06, 2009 9:00 am - 10:00 am


 

Lecture 9: QM/MM in Molcas
May 08, 2009 9:00 am - 9:30 am


 

Conclusions
May 08, 2009 2:00 pm - 2:30 pm


Per-Åke Malmqvist - Lund University
Valera Veryazov - Lund University
http://www.teokem.lu.se/~valera/

Lecture 3: Use of symmetry
HF, DFT

May 05, 2009 11:15 am - 12:00 pm


Per-Åke Malmqvist - Lund University

Lecture 6: Relativistic calculations
May 06, 2009 2:00 pm - 3:00 pm


Fadil Santosa - University of Minnesota, Twin Cities
http://www.math.umn.edu/~santosa/

Welcome to the IMA
May 05, 2009 8:30 am - 8:45 am


Luis Serrano-Andrés - University of Valencia
http://www.uv.es/serrano

Lecture 8: Excited states
May 07, 2009 9:00 am - 10:00 am


 

Lecture 10: Solvent models
May 08, 2009 9:30 am - 10:00 am


 

Lecture 11: Handling problems in MOLCAS (convergence, orbital selection, etc.)
May 08, 2009 11:30 am - 12:30 pm


Valera Veryazov - Lund University
http://www.teokem.lu.se/~valera/

Lecture 1: Overview of MOLCAS
May 05, 2009 9:00 am - 10:00 am


 

Lecture 7: MOLCAS for advanced users
May 06, 2009 5:00 pm - 5:30 pm


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