Numerical integration for polyatomic systems

Velde, G. te; Baerends, Evert Jan

doi:10.1016/0021-9991(92)90277-6

Cited by 1,896 publications

(999 citation statements)

References 16 publications

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“…All calculations were performed using the Amsterdam density functional (ADF) program developed by Baerends et al [27][28][29][30][31][32][33][34][35][36][37][38], and the QUantum-regions Interconnected by Local Descriptions (QUILD) program by Swart and Bickelhaupt [39,40]. The QUILD program is a wrapper around ADF (and other programs) and is used for its superior geometry optimizer which is based on adapted delocalized coordinates [39].…”

Section: Methodsmentioning

confidence: 99%

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Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

et al. 2009

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We have investigated the performance of the dispersion-corrected density functionals (BLYP-D, BP86-D and PBE-D) and the widely used B3LYP functional for describing the hydrogen bonds and the stacking interactions in DNA base dimers. For the gas-phase situation, the bonding energies have been compared to the best ab initio results available in the literature. All dispersion-corrected functionals reproduce well the ab initio results, whereas B3LYP fails completely for the stacked systems. The use of the proper functional leads us to find minima for the adenine quartets, which are energetically and structurally very different from the C 4h structures, and might explain why adenine has to be sandwiched between guanine quartets to form planar adenine quartets.

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Section: Methodsmentioning

confidence: 99%

“…The QUILD program is a wrapper around ADF (and other programs) and is used for its superior geometry optimizer which is based on adapted delocalized coordinates [39]. The numerical integration was performed using the procedure developed by te Velde et al [34,35].…”

Section: Methodsmentioning

confidence: 99%

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

et al. 2009

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“…Density Functional Calculations have been carried out using Amsterdam Density Functional (ADF) program [16][17][18][19][20][21] with the local spin density (LDA) and generalized gradient approximation (GGA). The LDA was applied with the Vosko-Wilk-Nusair (VWN) [22] local spin-density potential and the GGA was applied by using PerdewWang91 (PW91) [23,24] exchange-correlation functional.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins

Atanasov

Daul

Rohmer

et al. 2006

Chemical Physics Letters

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. dedicate this work to the memory of late Prof. A. Schweiger. AbstractUsing a DFT based Ligand Field treatment (LFDFT) of the electronic structure of Co(II) and Cu(II) porphyrins (CoP and CuP) we analyse the origin of their EPR spectra. From a comparison between theoretical result on Co model clusters (CoP and CoP-ZnP dimer) we conclude that the g-tensor values are very sensitive to the axial coordination which stabilizes a 2 A 1 ground state in good agreement with experimental data. In contrast, DFT overestimates Cu-ligand covalency, leading to large discrepancy with experiments, and hence the orbital contribution to the computed g-values is too small. Using a numerical adjustment of nuclear charge for Cu, a good agreement between the computed and the experimental g-tensor values is observed. The influence of the DFT functional on the calculated g-tensor is also discussed.

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“…[35][36][37][38][39] The ADF program uses basis sets of Slater functions. Here we used a triple zeta valence plus polarization and extra diffuse s, p, d functions ͑TZ2Pϩ, in ADF basis set VI͒ were used.…”

Section: Methodsmentioning

confidence: 99%

Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

Jensen

Swart

Duijnen

et al. 2002

The Journal of Chemical Physics

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We have studied the medium effects on the frequency-dependent polarizability of water by separating the total polarizability of water clusters into polarizabilities of the individual water molecules. A classical frequency-dependent dipole-dipole interaction model based on classical electrostatics and an Unsöld dispersion formula has been used. It is shown that the model reproduces the polarizabilities of small water clusters calculated with time-dependent density functional theory. A comparison between supermolecular calculations and the localized interaction model illustrate the problems arising from using supermolecular calculations to predict the medium perturbations on the solute polarizability. It is also noted that the solute polarizability is more dependent on the local geometry of the cluster than on the size of the cluster.

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Numerical integration for polyatomic systems

Cited by 1,896 publications

References 16 publications

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins

Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

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