Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

Michael Römelt; Shengfa Ye; Frank Neese

doi:10.1021/ic801535v

Back

Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

Inorganic Chemistry 48(3): 784-785

Article 2008 English

Abstract

1 min read

Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of 57Fe Mössbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated.

Related publications

Article2007

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

Simone Koßmann, Barbara Kirchner, Frank Neese

Molecular Physics

Article2010

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

Shengfa Ye, Frank Neese

Inorganic Chemistry

Article2020

57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese

The Journal of Chemical Physics

Article2002

Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

Frank Neese

Inorganica Chimica Acta

Article2005

Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in57Fe Mössbauer Spectra

Sebastian Sinnecker, Leonardo D. Slep, Eckhard Bill, Frank Neese

Inorganic Chemistry

Calibration of Modern Density Functional Theory Methods for the Prediction of <sup>57</sup>Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

Abstract

Discussion(0)

Related publications

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

<sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in<sup>57</sup>Fe Mössbauer Spectra