The group focuses on the development of quantum chemistry models with universally trusted predictive power and their acceleration to routinely affordable simulation times. Using our record-fast programs, we also aim at the modeling and understanding of complicated molecular interactions and chemical reactions, which are not accessible with chemical accuracy via lower-cost alternative models.

See our Research page for more details. 

Postdoc/Ph.D./undergraduate positions and research projects are available (see Open positions). We would like to welcome multiple motivated applicants to join the team!

We gratefully acknowledge support by

News (
  • We are grateful for a five year research grant awarded to the team by the European Research Council (ERC Starting grant: aCCuracy).
  • Multiple postdoc/Ph.D./undergraduate positions and research topics are available on the Open positions page. We would like to welcome motivated applicants to join the team!
  • Gyula and József join as postdoctoral fellows to the ERC team and Balázs receives a full Ph.D. scholarship staying with us. Welcome everyone! 
  • Gergő wins 1st prize at the Physical and Analytical Chemistry session of the institute level Scientific Student’s Conference. Congratulations!
  • Balázs wins 1st prize and the only Rector's distinction at the Faculty level Scientific Student’s Conference. Congratulations!
  • Péter is thankful for the János Bolyai plaquette awarded by the Hungarian Academy of Sciences to 1 chemists per year for the outstanding research among the János Bolyai Fellowship holders under age 45. 
  • We are grateful for a four year starting research grant awarded to the team by the Hungarian Research Fund. (OTKA FK of the National Research, Development, and Innovation Office)
  • The 2022 release of the MRCC program suite is out with a number of new quantum chemistry features. 
  • With Gergő we start to investigate surprisingly large uncertainties in organocatalytic reaction modeling.
  • Balázs joins the group and wins the New National Excellence Program scholarship for his excellent MSc research. Congratulations!
  • The group is grateful for the supercomputing access awarded via Partnership for Advanced Computing in Europe (PRACE) grants in the DECI-15 and DECI-17 rounds.
  • Péter is thankful for the Junior Prima Prize in Science of the Hungarian Academy of Sciences awarded to 10 young scientists and cca. 1 chemists per year under age 33. 
  • Bernát wins 2nd prize both at the faculty and national level Scientific Student’s Conference and gets a BSc degree with honors. Congratulations, well deserved!
  • Record-sized LNO-CCSD(T) computation for a 2300+ atom protein fragment and a smiley face depicting it made the cover of JCTC! :)
  • We begin to optimize a new integral-direct CCSD(T) code with László and the open-shell version of the CCSD(T) and then LNO-CCSD(T) codes with Bernát.