The 8th MOLCAS users' Workshop

Training Workshop on Computational Quantum Chemistry 20-24 November 2017, Department of Chemistry - Ångström, Uppsala University, Uppsala, Sweden.

This 5-day workshop is a hands-on training with the quantum chemistry software package MOLCAS. The basic philosophy behind MOLCAS is the multi-configurational treatment applied to medium sized molecules in both ground and excited states. The workshop is aimed at new to medium advanced users. The workshop will consist of 8 hours of lectures and 24 hours of practical sessions packed in 1+3 h sessions. The lectures and associated practical exercises are designed and presented by members of the MOLCAS community of developers.

Participants (students) sign up here!


Francesco Aquilante, Université Geneva, Switzerland

Ignacio Fdez. Galván, Uppsala University, Sweden

Stefan Knecht, ETH, Switzerland

Erik Källman, Uppsala University, Sweden

Giovanni Li Manni, Max Planck Institute, Stuttgart, Germany

Isabell Navizet, Univesité Paris-Est, France

Roland Lindh, Uppsala University, Sweden

Marcus Lundberg, Uppsala University, Sweden

Markus Reiher, ETH, Switzerland

Igor Schapiro, Hebrew University, Israel

Morgane Vacher, Uppsala University, Sweden

Thomas Bondo Pedersen, Oslo University, Norway

Liviu Ungur, Leuven University, Belgium

Topics to be covered by the workshop are:

Day 1:

  • MOLCAS 101: molecular structures, basis sets, inputs, etc.

Day 2:

  • Multi-configurational approaches: conventional, DMRG, and QMC

Day 3:

  • Optimizations: stationary structures, constrained optimizations, MEPs, conical intersections
  • Molecular dynamic

Day 4:

  • Magnetic properties
  • X-ray spectroscopy

Day 5:

  • QM/MM and embedding techniques

The workshop will take place in room 1112 and 1113 in House 1 and in room 2215 in House 2 at Polacksbacken, Uppsala.

Polacksbacken has its own bus stop – more about this below.

Participants will bring their own laptops and connect to compute servers at our computer center – UPPMAX – for the exercises. 

Please note, due to the format of this workshop, space is limited to 32 participants.

Prerequisites: Participants should have a background in quantum chemistry and some experience in computational chemistry.

Registration fee: 8 000 SEK (around 820 EUR or 920 USD).

Registration fee includes: workshop lectures, printed material, lunches, banquet, and coffee breaks.


There are several good hotels in Uppsala, out of which two are recommended due to their location closer to Polacksbacken, where the workshop will take place. However, as Uppsala is one small town, it should work perfectly fine to stay "downtown" and take the bus (number 12 [to Östra Gottsunda] or 20 [to Graneberg]) from City (Centralstationen) to Polacksbacken. The two hotels nearer Polacksbacken are:

Hotel von Kraemer and Akademihotellet.

Some other nice hotels ("downtown") are:

Clarion Hotel Gillet (very central) and Radisson Blu (literally at the train station/Centralstationen).

Please be prepared to get yourself a room as early as possible – the number of hotel rooms in all of Uppsala is very limited, and it could happen all of them are occupied well in advance of the workshop.

Transportation and Arlanda airport:

Train from the airport to Uppsala would be a great alternative to taxi. There is a train station underneath the airport, where train tickets can be purchased in Sky City. It’s really easy to get to Sky City from the terminals, and other parts of the airport – big signs everywhere. Sky City is the ”heart” of Airlanda airport, and the entrance to the train station, you go down by escalator, is highly visible there in the middle of everything.

Trains travel between Arlanda and Uppsala several times the hour. The price of the ticket is somewhere around 110-150 kronor, where a special fee for leaving the airport is included (you unfortunately can’t get around that). Should you miss the last train or be really late due to delays, airport trouble or so, hop in a cab and ask for a fixed rate trip to Uppsala. The taxi cabs gather outside of Terminal 5 and Arrivals. From Sky City, you go down one floor by escalator (big signs here as well).

When in Uppsala, the best way to get to Polacksbacken and the workshop is by bus – if you don't prefer walking, that is. Uppsala is quite the picturesque little city, and you can get yourself a map at the tourist center on Kungsgatan.

Otherwise, the bus lines that stop by Polacksbacken are number 12, to Östra Gottsunda, and number 20 (to Graneberg).