Schedule

Schedule for the 3rd MOLCAS Workshop, April 14-18 2008

Venue: Room Knut Wicksell, House Beta, Ideon, Lund

Legend: VV=Valera Veryazov, BR=Björn Roos, PAM=Per-Åke Malmqvist, LSA=Luis Serrano-André, RL=Roland Lindh

Arrival day: Monday, April 14th, 2008
From 15.30 -18.00 h Registration and hardware/software verification. (RL & VV)

Day 1: Tuesday, April 15th
09.00 - 10.30 h Lecture 1 (1.5 h): Presentation of the workshop. (RL)
                                                            Overview of MOLCAS. (VV)
                                                            Basis sets, Hartree-Fock, and Kohn-Sham Density-Functional Theory. (RL)
10.30 - 11.00 h Coffee break
11.00 - 12.30 h Lab 1 (1.5h): Code installation, testing, tailoring, tools...
12.30 - 14.00 h Lunch
14.00 - 15.30 h Lecture 2 (1.5 h): Multiconfigurational methods: CASSCF, RASSCF, and MRCI. (BR)
                                                            Use of symmetry in MOLCAS. (PAM)
                                                            Use of Cholesky Decomposition in MOLCAS. (RL)
15.30 - 16.00 h Coffee break
16.00 - 17.30 h Lab 2 (1.5h): Point energy calculations (HF,DFT,CASSCF)
17.30 - 18.30 h Lecture 3 (1h): Perturbative methods: MBPT2, CASPT2. Other methods: CC, CPF. (PAM)

Day 2: Wednesday, April 16th
09.00 - 10.00 h Lab 3 (2h): Point energy calculations (MBPT2, CASPT2, CC, CPF, MRCI)
10.00 - 10.30 h Coffee break
10.30 - 11.30 h Lab 3: cont.
11.30 - 12.30 h Lecture 4 (1h): Geometry optimizations with and without constraints. (RL)
12.30 - 14.00 h Lunch
14.00 - 15.00 h Lab 4 (1h): Structure optimizations (minima, hessian)
15.00 - 16.30 h Lab 5 (1.5h): Structure optimizations (transition states, reactions, geometrical constraints)
16.30 - 17.00 h Coffee break
17.00 - 18.00 h Lecture 5 (1h): Relativistic calculations. (PAM)

Day 3: Thursday, April 17th
09.00 - 10.00 h Lecture 6 (1h): Excited states. (LSA)
10.00 - 11.00 h Lab 6 (1h): Excited states (SA-CASSCF, CASPT2)
11.00 - 11.30 h Coffee break
11.30 - 12.30 h Lab 7 (2h): Excited states and symmetry
12.30 - 14.00 h Lunch
14.00 - 15.00 h Lab 7 cont.
15.00 - 16.00 h Lab 8 (1h): Excited states (CASSI, SOC)
16.00 - 16.30 h Coffee break
16.00 - 17.30 h Lab 9 (1.5h): Excited states (optimizations, crossings, minimum energy paths)
17.30 - 18.00 h Lecture 7 (0.5 h) MOLCAS for advanced users. (VV)
19.00 -             h  Dinner

Day 4: Friday, April 18th
09.00 - 10.30 h Lab 10 (1.5h): MOLCAS as a development platform. Implementing codes in MOLCAS
10.30 - 11.00 h Coffee break
11.00 - 11.30 h Lecture 8 (0.5 h) Solvent models. (LSA)
11.30 - 12.30 h Lab 12 (1h): Solvent models (ground and excited states)
12.30 - 14.00 h Lunch
14.00 - 15.00 h Lecture 9 (1h): Handling problems in MOLCAS (convergence, orbital selection).(LSA)
15.00 - 15.30 h Conclusions. (RL)
15.30 - 16.00 h Coffee and handing out of diplomas.