DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules

López, Rafael; Rico, J. Fernández; Ramı́rez, G.; Ema, I.; Zorrilla, David

doi:10.1016/j.cpc.2015.02.027

Cited by 17 publications

(14 citation statements)

References 30 publications

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“…Optimised minima coordinates were used to calculate the shift in the deepest minima in going from the ground to the excited state, that is, R (=

(||, {\vec{r}}_{M_{1}, e x} - {\vec{r}}_{M_{1}, g s})

), as shown in Table . DAMQT 2.1 was used to generate topographies for all states of the polyacenes and to detect CPs. The deepest minima ( V min ) for each acene were chosen for an initial analysis and were plotted using Gabedit (Figures–).…”

Section: Methodsmentioning

confidence: 99%

Electronic Rearrangement in Molecular Plasmons: An Electron Density and Electrostatic Potential‐Based Study

Paul

Balanarayan

2018

ChemPhysChem

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Plasmonic modes in single-molecule systems have been previously identified by scaling two-electron interactions in calculating excitation energies. Analysis of transition dipole moments for states of polyacenes based on configuration interaction is another method for characterising molecular plasmons. The principal features in the electronic absorption spectra of polyacenes are a low-intensity, lower-in-energy peak and a high-intensity, higher-in-energy peak. From calculations using time-dependent density functional theory with the B3LYP/cc-pVTZ basis set, both these peaks are found to result from the same set of electronic transitions, that is, HOMO-n to LUMO and HOMO to LUMO+n, where n varies as the number of fused rings increases. In this work, the excited states of polyacenes, naphthalene through pentacene, are analysed using electron densities and molecular electrostatic potential (MESP) topography. Compared to other excited states the bright and dark plasmonic states involve the least electron rearrangement. Quantitatively, the MESP topography indicates that the variance in MESP values and the displacement in MESP minima positions, calculated with respect to the ground state, are lowest for plasmonic states. The excited-state electronic density profiles and electrostatic potential topographies suggest the least electron rearrangement for the plasmonic states. Conversely, high electron rearrangement characterises a single-particle excitation. The molecular plasmon can be called an excited state most similar to the ground state in terms of one-electron properties. This is found to be true for silver (Ag ) and sodium (Na ) linear chains as well.

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“…Optimised minima coordinates were used to calculate the shift in the deepest minima in going from the ground to the excited state, that is, R (=

(||, {\vec{r}}_{M_{1}, e x} - {\vec{r}}_{M_{1}, g s})

Section: Methodsmentioning

confidence: 99%

Electronic Rearrangement in Molecular Plasmons: An Electron Density and Electrostatic Potential‐Based Study

Paul

Balanarayan

2018

ChemPhysChem

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“…All calculations were performed using Gaussian09 software . Figures were prepared with Avogadro and the graphical package DAMQT . The functionals used in this work include pure GGA (PBE, B97D), meta‐GGA (TPSS), hybrid (B3LYP, PBE0), meta‐hybrid‐GGA (TPSSh), range‐separated (wB97xD, LC‐wPBE, CAM‐B3LYP), and the family of Minessota functionals including different portions of HF exchange (M06–L, M06, M06–2X).…”

Section: Methodsmentioning

confidence: 99%

The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids

et al. 2017

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Ionic liquids (ILs) play a key role in many chemical applications. As regards the theoretical approach, ILs show added difficulties in calculations due to the composition of the ion pair and to the fact that they are liquids. Although density functional theory (DFT) can treat this kind of systems to predict physico-chemical properties, common versions of these methods fail to perform accurate predictions of geometries, interaction energies, dipole moments, and other properties related to the molecular structure. In these cases, dispersion and self-interaction error (SIE) corrections need to be introduced to improve DFT calculations involving ILs. We show that the inclusion of dispersion is needed to obtain good geometries and accurate interaction energies. SIE needs to be corrected to describe the charges and dipoles in the ion pair correctly. The use of range-separated functionals allows us to obtain interaction energies close to the CCSD(T) level. © 2017 Wiley Periodicals, Inc.

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“…Atoms in Molecules (AIM) analysis was carried out using AIMAll package [50]. Figures for structures were prepared using GaussView5 [51] and DAMQT [52].…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular modeling and physicochemical properties of 1-alkyl-3-methylimidazolium-FeX 4 and -Fe 2 X 7 (X = Cl and Br) magnetic ionic liquids

Lage-Estebanez

Olmo

López

2018

Journal of Molecular Liquids

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Magnetic Ionic Liquids (MILs) are room temperature ionic liquids composed of a metal-containing anion and an organic cation, which present paramagnetic properties that make them interesting materials for industrial applications. Molecular modeling calculations of MILs from the combinations of four 1-N-alkyl-3-methylimidazolium (NMIm) cations and the anions: tetrachlorideferrate (III), tetrabromideferrate (III), heptachlorideferrate (III) and heptabromideferrate (III) have been carried out using DFT methods. The dependence of properties, such as energies, dipole moments and magnetic couplings, on the chain length has been studied and compared with similar non magnetic ionic liquids containing chloridealuminate anions. Density and viscosity were estimated using COSMO-RS obtaining good agreement with experimental data.

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DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules

Cited by 17 publications

References 30 publications

Electronic Rearrangement in Molecular Plasmons: An Electron Density and Electrostatic Potential‐Based Study

Electronic Rearrangement in Molecular Plasmons: An Electron Density and Electrostatic Potential‐Based Study

The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids

Molecular modeling and physicochemical properties of 1-alkyl-3-methylimidazolium-FeX 4 and -Fe 2 X 7 (X = Cl and Br) magnetic ionic liquids

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