Development of efficient ab initio methods for the accurate prediction of EPR parameters in large molecules

• Applicant: Professor Dr. Frank Neese
• Subject Area: Analytical Chemistry
• Term: from 2012 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 221163479

In the second funding period of the SPP 1601 we wish to continue our work on the development of the open-shell domain based local pair natural orbital coupled cluster method with single- and double excitations (RO-DLPNO-CCSD). We expect that this method will allow first-principles based predictions of electron paramagnetic resonance spin-Hamiltonian parameters in unprecedented accuracy and, for coupled cluster methods, unprecedented efficiency. In the first funding period, several milestones were reached and we expect to produce a fully optimized code to be distributed to the scientific community within the second funding period via the ORCA program package developed by our research group. We furthermore wish to continue our successful collaboration with the group of Prof. Bennati on the analysis of electron transfer pathways in ribonucleotide reductase and to enter a collaboration with Prof. Gunnar Jeschke on EPR parameters in exchange coupled systems.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1601: New Frontiers in Sensitivity for EPR Spectroscopy: from Biological Cells to Nano Materials