Seminar

Multiconfigurational approach in MOLCAS, cask matured

Thursday 14th March 2013
Time: 4pm
Venue: E3/7, Department of Physics, UCL
Contact: TYC Administrator
Tel: +44 (0)20 7679 9950

Dr. Valera Veryazov, Division of Theoretical Chemistry, Lund University

Multiconfigurational approach, based on the CASSCF/CASPT2 technique, has a long history. First implementations of this approach were limited to very small molecules, containing few active orbitals. The approach was known to be very sensitive to the set up of the calculation and, therefore, received limited attention. However, recent developments in the area of multiconfigurational methods allow one to overcome many known limitations. 

This lecture is focused on one of the key features of the MOLCAS quantum chemistry package, the RASSCF method and its derivatives, including RASPT2 method. We will discuss the central principle of RASSCF and demonstrate the ability of this method to deal with real-size chemical problems. 

About MOLCAS: http://www.molcas.org/

If you would like to meet with Dr Veryazov, please contact Peter Sushko - p.sushko@ucl.ac.uk

 

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