MOLCAS Workshop 2006

MOLCAS 2006 Workshop proposed schedule

Arrival day: Wednesday, April 19th, 2005

Register at Reception.

From 20.00 h  Dinner Room is open.

Day 1: Thursday, April 20th

09.00 - 10.30 h Presentation of the workshop. Overview of MOLCAS.
                           Basis sets, Hartree-Fock, and Kohn-Sham Density-Functional Theory.

10.30 - 11.00 h Coffee break

11.00 - 12.30 h Lab 1 (1.5h): code installation, testing, tailoring, tools...

12.30 - 13.30 h Multiconfigurational methods: CASSCF, RASSCF, and MRCI.

13.30 - 15.00 h Lunch

15.00 - 16.00 h Use of symmetry in MOLCAS

16.00 - 17.30 h Lab 2 (1.5h): point energy calculations (HF,DFT,CASSCF)

17.30 - 18.00 h Coffee break

18.00 - 19.00 h Perturbative methods: MBPT2, CASPT2. Other methods: CC, CPF

19.00 - 21.00 h Lab 3 (2h): point energy calculations (MBPT2, CASPT2, CC, CPF, MRCI)

21.00 h Dinner

Day 2: Friday, April 21st

09.00 - 10.00 h Geometry optimizations

10.00 - 11.00 h Lab 4 (1h): structure optimizations (minima, hessian)

11.00 - 11.30 h Coffee break

11.30 - 12.00 h Constrained geometry optimizations

12.00 - 13.30 h Lab 5 (1.5h): structure optimizations (transition states, reactions, geometrical constraints)

13.30 - 15.00 h Lunch

Free afternoon. Optional excursion

21.00 h Dinner

Day 3: Saturday, April 22nd

09.00 - 10.00 h Excited states

10.00 - 11.00 h Lab 6 (1h): excited states (SA-CASSCF, CASPT2)

11.00 - 11.30 h Coffee break

11.30 - 13.30 h Lab 7 (2h): excited states and symmetry

13.30 - 15.00 h Lunch

15.00 - 16.00 h Lab 8 (1h): excited states (CASSI, SOC)

16.00 - 17.30 h Lab 9 (1.5h): excited states (optimizations, crossings, minimum energy paths)

17.30 - 18.00 h Coffee break

18.00 - 19.30 h Lab 10 (1.5h): MOLCAS as a development platform. Implementing codes in MOLCAS.

19.30 - 21.00 h Lab 11 (1.5h): open lab. Case studies, questions.

21.00 h Dinner

Day 4: Sunday, April 23rd

09.00 - 09.30 h Solvent models

09.30 - 10.30 h Lab 12 (1h): solvent models (ground and excited states)

10.30 - 11.00 h Coffee break

11.00 - 12.00 h Lab 13 (1h): handling problems in MOLCAS (convergence, orbital selection)

12.00 - 13.30 h Lab 14 (1.5h): open lab. Case studies, questions

13.30 h Conclusions

13.45 h Lunch

Departure