- Date: May 21-22, 2024
- Venue: Institute of Materials and Machine Mechanics, Slovak Academy of Sciences in Bratislava
- Format: F2F
- Hands-on training
- Free participation
- For academic users only
- Registration open until May 13, 2024
National Competence Centres for HPC in Slovakia and Poland are collaborating to organize a 2-day workshop on ORCA program package. ORCA. ORCA provides cutting-edge capabilities in the fields of density functional theory and correlated wave-function based methods. It offers an interesting alternative to other computational chemistry packages. Participants will learn the basics of work with ORCA and get a hands-on experience with the most common types of calculations (properties, geometry optimization, spectroscopy, relativistic corrections). Moreover, participants can submit their own use cases or problems that can be addressed and discussed on the second day of the event.
The workshop will take place in Bratislava, in F2F format. The event will be held in English. Participants from the whole EuroCC network are welcome!
Only participants from academic institutions are eligible to attend.
ABOUT ORCA
ORCA is a multi-purpose quantum chemistry software package. It features a wide variety of methods ranging from semi-empirical methods, density functional theory to correlated single- and multi-reference wave function-based methods. Environmental as well as relativistic effects can be taken into account. Orca features leading software tools in the calculation of molecular properties, and offers a native molecular dynamics module as well as a native QM/MM module for large-scale systems. It is a powerful and versatile quantum chemistry software package, primarily developed by the group of Prof. Frank Neese. It is free for academic use, licenses (including commercial) are available through FACCTs.