MOLCAS 2007 Workshop schedule

Arrival day: Sunday July 1st, 2007

Register at Reception. Software and hardware check by V. Veryazov!!!

From 18.30 h  Dinner Room is open.

Day 1: July 2nd

08.30 - 10.30 h Lecture 1 (2h): Presentation of the workshop. Overview of MOLCAS. Hartree-Fock, and Kohn-Sham Density-Functional Theory. (V. Veryazov & R. Lindh)

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 - 15.00 h Lecture 2 (1h): Multiconfigurational methods: CASSCF, RASSCF, and MRCI. (L. Gagliardi)

15.00 - 16.00 h Lecture 3 (1h): Accurate calculations. Use of symmetry in MOLCAS. (L. Gagliardi & P.-A. Malmqvist)

16.00 - 16.30 h Coffee break

16.30 - 18.00 h Lab 2 (1.5h): point energy calculations (HF,DFT,CASSCF)

18.00 - 19.00 h Lecture 4 (1h): Perturbative methods: MBPT2, CASPT2. Other methods: CC, CPF (P.-A. Malmqvist)

19.00 - 20.30 h Dinner

20.30 - 22.30 h Lab 3 (2h): point energy calculations (MBPT2, CASPT2, CC, CPF, MRCI)

Day 2: July 3rd

08.30 - 09.30 h Lecture 5 (1h): Geometry optimizations (R. Lindh)

09.30 - 10.30 h Lab 4 (1h): structure optimizations (minima, hessian)

10.30 - 11.00 h Coffee break

11.00 - 11.30 h Lab 4 (30 min): continuation ...

11.30 - 12.30 h Lecture 6 (1h): Relativistic calculations (P.-A. Malmqvist)

12.30 - 14.00 h Lunch

14.00 - 15.30 h Lab 5 (1.5h): structure optimizations (transition states, reactions, geometrical constraints)

Free afternoon. Optional excursion

18.30 h Dinner

Day 3: July 4th

08.30 - 09.30 h Lecture 7 (1h): Excited states (L. Serrano-Andre)

09.30 - 10.30 h Lab 6 (1h): excited states (SA-CASSCF, CASPT2)

10.30 - 11.00 h Coffee break

11.00 - 13.00 h Lab 7 (2h): excited states and symmetry

13.00 - 14.30 h Lunch

14.30 - 15.30 h Lab 8 (1h): excited states (CASSI, SOC)

15.30 - 16.00 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 8 (30 min): MOLCAS for advanced users (V. Veryazov)

18.00 - 19.30 h Dinner

19.30 - 21.00 h Lab 10 (1.5h): MOLCAS as a development platform. Implementing codes in MOLCAS.

21.00 - 21.30 h Lecture 11 (30 min): NEMO (D. Hagberg)

21.30 - 22.30 h Lab 11 (1h): open lab. Case studies, questions.

Day 4: July 5th

08.30 - 09.00 h Lecture 9 (30 min): Solvent models (Luis Serrano-Andre)

09.00 - 10.00 h Lab 12 (1h): solvent models (ground and excited states)

10.00 - 10.30 h Coffee break

10.30 - 11.30 h Lecture 10 (1h): Handling problems in MOLCAS (convergence, orbital selection) (Luis Serrano-Andre)

11.30 - 12.30 h Lab 14 (1h): open lab. Case studies, questions

12.30 h Conclusions

12.45 h Lunch

Departure

The present schedule, which could be modified accordingly with the participants preferences includes
10.5 h of seminars to introduce methods and procedures and 17 h of practical computer sessions,
including 2 h of open labs for case studies suggested by participants.

NOTE: remember that each participant has to bring his/her own laptop with Windows (and Cygwin) or
Linux to perform the exercises. A local network will be installed in the seminar room.