Density Functionals Calibration for indirect spin-spin Coupling Constant Calculations

• Grant number: 16/19365-7
• Support Opportunities: Scholarships in Brazil - Master
• Start date: December 01, 2016
• End date: July 31, 2018
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Agreement: Coordination of Improvement of Higher Education Personnel (CAPES)
• Principal Investigator: Lucas Colucci Ducati
• Grantee: Luiz Felipe Guain Teixeira
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

This work seeks to optimize density functionals for calculating indirect spin-spin scalar coupling constants for different types of atoms, setting the percentage of Hartree-Fock orbital exchange in order to obtain the best possible accuracy. The best functionals will be compared with SOPPA(CCSD) and SOPPA(CC2) levels of theory, which have good accuracy regardless the core type involved in the coupling. For the criterion of best accuracy on the calculated values, the functional chosen must respect Janak's theorem, criteria respected by an exact functional. In addition, it will be assessed which terms that describe the coupling constant (CF, SD, PSO and DSO) are sensitive to modification of the functionals. The application of setted functionals will provide a measure of delocalization error, which is routinely present in most functionals; the origin of the delocalization error; and how this error affects the magnetic parameters. All calculations will be done at DFT level.

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

TEIXEIRA, Luiz Felipe Guain. Density functional calibration for indirect spin-spin coupling constant calculations. 2019. Master's Dissertation - Universidade de São Paulo (USP). Conjunto das Químicas (IQ e FCF) (CQ/DBDCQ) São Paulo.