Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

Weber, Valéry; Iannuzzi, Marcella; Gianì, S.; Hutter, Jürg; Declerck, Reinout; Waroquier, Michel

doi:10.1063/1.3156803

Cited by 53 publications

(101 citation statements)

References 57 publications

Supporting

Mentioning

101

Contrasting

Order By: Relevance

“…It is worthwhile to note, that besides this 'cluster approach' an alternative approach for simulating solid-state NMR spectra would be the use of periodic boundary conditions for describing the solid phase [53][54][55][56]. While we have currently not explored this approach so far, there has been some success described in the literature for smaller systems in other context (see e.g.…”

Section: Structures Of the Investigated Fragmentsmentioning

confidence: 99%

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

Zienau¹,

Kussmann²,

Ochsenfeld³

2010

Molecular Physics

View full text Add to dashboard Cite

Section: Structures Of the Investigated Fragmentsmentioning

confidence: 99%

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

Zienau¹,

Kussmann²,

Ochsenfeld³

2010

Molecular Physics

View full text Add to dashboard Cite

“…Subsequently, 7 geometries were further optimized in an all-electron approach using the Gaussianaugmented plane-wave (GAPW) method 30 with a plane-wave cutoff of 250 Ry and TZV2P basis sets. The HFC tensor 31 and g-tensor calculations 32 were also performed using the GAPW method. A BLYP functional 33,34 was employed for all calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K

Tarpan

Cooman

Sagstuen

et al. 2011

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

Primary free radical formation in trehalose dihydrate single crystals X-irradiated at 10 K was investigated at the same temperature using X-band Electron Paramagnetic Resonance (EPR), Electron Nuclear Double Resonance (ENDOR) and ENDOR-induced EPR (EIE) techniques. The ENDOR results allowed the unambiguous determination of six proton hyperfine coupling (HFC) tensors. Using the EIE technique, these HF interactions were assigned to three different radicals, labeled R1, R2 and R3. The anisotropy of the EPR and EIE spectra indicated that R1 and R2 are alkyl radicals (i.e.carbon-centered) and R3 is an alkoxy radical (i.e. oxygen-centered). The EPR data also revealed the presence of an additional alkoxy radical species, labeled R4. Molecular modeling using periodic Density Functional Theory (DFT)calculations for simulating experimental data suggest that R1 and R2 are the hydrogenabstracted alkyl species centered at C5" and C5, respectively, while the alkoxy radicals R3 and R4 have the unpaired electron localized mainly at O2 and O4. Interestingly, the DFT study on R4 demonstrates that the trapping of a transferred proton can significantly influence the conformation of a deprotonated cation.Comparison of these results with those obtained from sucrose single crystals Xirradiated at 10 K indicates that the carbon situated next to the ring oxygen and connected to the CH 2 OH hydroxymethyl group is a better radical trapping site than other positions.

show abstract

“…1) calculated with different approaches, which either rely on the static double-harmonic approximation or on AIMD. For the latter, the calculation of the polarizability tensor has been implemented into the program package CP2K using computationally efficient density functional perturbation theory (DFPT) [27][28][29][30][31] based on the Berry-phase scheme for electric polarization in combination with the Gaussian and plane wave method. 32 Furthermore, a new approach for the calculation of local polarizabilities is presented, which is possible at negligible additional cost during the calculation.…”

Section: Introductionmentioning

confidence: 99%

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Luber

Iannuzzi

Hutter

2014

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

We describe the calculation of Raman spectra for periodic systems via ab initio molecular dynamics (AIMD) utilizing the Gaussian and plane wave method in the program package CP2K. The electric-dipole–electric-dipole polarizability tensor has been implemented for an arbitrary shape of the simulation cell. In addition, a computationally efficient approach for its decomposition into local contributions is presented. As an example for the application of computational Raman spectroscopy to liquids, the Raman spectra of S-methyloxirane in the liquid phase have been calculated together with Raman spectra obtained from static calculations employing the double-harmonic approximation. The comparison to experimental data illustrates that a very good agreement between experiment and simulated spectra can be obtained employing AIMD, which takes into account anharmonicities and dynamical effects at ambient conditions.

show abstract

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

Cited by 53 publications

References 57 publications

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Contact Info

Product

Resources

About