Research area within the area of quantum chemical methodology

Project funded by Swedish Research Council (Project grant), grant 2010-05008_VR. Participating organisations named by the source: Lund University. Funded amount: SEK 2,400,000, as stated by the source. Runs 2011-01-01 to 2014-12-31. Keywords: Oklassificerat, Unclassified. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-04); national funding data, not CORDIS. Abstract given by the source: The methods RASSCF and RASPT2 will be developed further. In addition, new methods are suggested, for dealing with very large systems and systems which require large active spaces. The RASSCF/RASPT2/SO-RASSI approach will be applied to further application studies, in particular for actinide complexes where relativistic and spin-orbit effects are large. The project will have its greatest impact on quantum chemical calculations for equilibrium and transition state conformations and force constants, energy barriers, excitation energies, transition probabilities, etc for such systems where non-dynamic corretion is important, and where excited states are of importance, e.g. in photochemistry.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Swedish Research Council. Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project, funded by the Swedish Research Council with SEK 2,400,000, runs from 2011 to 2014 at Lund University. It focuses on developing quantum chemical methods RASSCF and RASPT2 for large systems, particularly in actinide complexes. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.