Presentation

L’IRSAMC (The Institute of Research on Complex Atomic and Molecular Systems) is a federation of four laboratories (LCAR, LCPQ, LPCNO, LPT), in physics and fundamental chemistry whose research activities are supported both by the Université Paul Sabatier, the CNRS and INSA

Publications of 4 research laboratories

  • Hal-LCAR. - Laboratory Collisions Clusters Reactivity, from 1990 until todays
  • Hal-LCPQ. - Quantum Chemistry and Physics Laboratory, from 2007 until todays
  • Hal-LPCNO. - Physics and Chemistry of Nano Objects Laboratory, from 2006 until todays
  • Hal-LPT.- Theoretical Physics Laboratory, from 2003 until todays

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[hal-02403471] A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules  (11/12/2019)  
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms. To obtain these energies, we use equation-of-motion coupled cluster theory up to the highest technically possible excitation order for these systems (CC3, EOM-CCSDT, and EOM-CCSDTQ), selected configuration interaction (SCI) calculations (with tens of millions of determinants in the reference space), as well as the multiconfigurational $n$-electron valence state perturbation theory (NEVPT2) method. All these approaches are applied in combination with diffuse-containing atomic basis sets. For all transitions, we report at least CC3/\emph{aug}-cc-pVQZ vertical excitation energies as well as CC3/\emph{aug}-cc-pVTZ oscillator strengths for each dipole-allowed transition. We show that CC3 almost systematically delivers transition energies in agreement with higher-level methods with a typical deviation of $\pm 0.04$ eV, except for transitions with a dominant double excitation character where the error is much larger. The present contribution gathers a large, diverse and accurate set of more than 200 highly-accurate transition energies for states of various natures (valence, Rydberg, singlet, triplet, $n \rightarrow \pi^*$, $\pi \rightarrow \pi^*$, \ldots). We use this series of theoretical best estimates to benchmark a series of popular methods for excited state calculations: CIS(D), ADC(2), CC2, STEOM-CCSD, EOM-CCSD, CCSDR(3), CCSDT-3, CC3, as well as NEVPT2. The results of these benchmarks are compared to the available literature data.

[hal-02403300] Efficient detection of ascorbic acid utilizing molybdenum Oxide@Prussian Blue/Graphite felt composite electrodes  (11/12/2019)  
[hal-02403293] Medium effect on Cd3P2 quantum dots photoluminescence and addition of Pt nanoparticles: Inner filter effect and screening phenomena  (11/12/2019)  
[hal-02403289] A sensitive and selective electrochemical sensor based on N, P-Doped molybdenum Carbide@Carbon/Prussian blue/graphite felt composite electrode for the detection of dopamine  (11/12/2019)  
[hal-02401451] Quantum critical scaling of the conductivity tensor at the metal-insulator transition in Nb$_{1-x}$Ti$_{x}$N  (11/12/2019)  

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