[PDF] Top 20 Multireference Approaches for Excited States of Molecules
Has 10000 "Multireference Approaches for Excited States of Molecules" found on our website. Below are the top 20 most common "Multireference Approaches for Excited States of Molecules".
Multireference Approaches for Excited States of Molecules
... M. Multireference Approaches for Excited States of ...version of a Submitted Work that was subsequently accepted for publication in Chemical Reviews, copyright © ... Voir le document complet
273
Multireference quantum Monte Carlo study of the O4 molecule.
... spin of 1 and two singlet low-lying excited electronic ...stable molecules have zero spin and much higher lying excited electronic ...variety of forms exhibits unique properties. ... Voir le document complet
5
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
... level for Thiel’s ...eV) for all considered states alongside their corresponding oscillator strength, f , and percentage of single excitations, %T1, obtained at the CC3/aVTZ ...level) ... Voir le document complet
79
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
... large molecules for which CCSDTQ or SCI calculations remain clearly out of reach with current tech- ...aim of the present contribution is to get rid of the two latter ...series ... Voir le document complet
20
Antibonding ground states in InAs quantum-dot molecules
... contribution of the GaAs barrier to the net g factor for the delocalized hole [ 10 ...nature of the resonance: the molecular ground state (black shading) now shows a resonant increase in Zeeman ... Voir le document complet
5
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
... approximation of the triples — transition energies very similar to the CC3 ...accuracy of EOM-CCSDT-3 versus CC3 compared to full CI (or EOM-CCSDT) is not well established ...quality of the existing ... Voir le document complet
58
Graph-Based Approaches to Structural Universals and Complex States of Affairs
... state-of-the-art approaches to structural universals and complex states, including one that actually claims that structural universals are a mere fa¸con de parler and cannot be accounted for ... Voir le document complet
15
Time-dependent photoionization of azulene: Competition between ionization and relaxation in highly excited states
... Doubly excited states are quite difficult to investigate spectroscopically mainly due to their markedly different geometry to the valence states as well as their short ...configuration of the ... Voir le document complet
31
Production and transport of long lifetime excited states in pre-equilibrium ion solid collisions
... populations of Ar 17+ at v p = 23 a.u. impact velocity as a function of carbon target thickness: experimental data (symbols); binary ion-atom conditions ...accounted for (dotted black curve); ... Voir le document complet
23
Graph-Based Approaches to Structural Universals and Complex States of Affairs
... state-of-the-art approaches to structural universals and complex states, including one that actually claims that structural universals are a mere fa¸con de parler and cannot be accounted for ... Voir le document complet
16
The role of symmetry breaking in the structural trapping of light-induced excited spin states
... geometries of the C 1 -symmetric iron centers are similar in each ...lifting of lattice phonon degeneracy, associated with the loss of the crystallographic glide plane and inversion center in phase ... Voir le document complet
6
Auger decay of the 4d 9 5s 2 5pnf excited states of Xe 5+ ion
... The experiment was performed with the merged-beam setup of the PLEIADES beam line at SOLEIL French SR facility[6]. The Xe 5+ ions were produced in an electron cyclotron resonance ion source (ECRIS). A cylindrical ... Voir le document complet
3
Excited states and energy transfer among DNA bases in double helices
... absorption of UV light by DNA triggers photochemical reactions which may induce carcinogenic mutations ultimately leading to skin ...field of DNA photochemistry. Thousands of publications deal with a ... Voir le document complet
29
Excited States From State Specific Orbital Optimized Pair Coupled Cluster
... number of orbital rotation parameters increases, one needs a reliable and hopefully black- box optimization ...orbitals for excited states has proved to be considerably more challenging than ... Voir le document complet
13
Solvation shift of a conical intersection in clusters of excited tetrakis(dimethyl amino)ethylene with ammonia and acetonitrile molecules
... the excited TDMAE molecule no such evaporation can occur and the measured τ 2 value stays close to the free molecule ...region of coupling between Z and the final charge transfer state CT is almost not ... Voir le document complet
10
Action spectroscopy of spin forbidden states in the gas phase: A powerful probe for large non-luminescent molecules
... final states: 2 T (S=1/2 ; Cu s=1/2, TPP s=1) directly formed by the above process and 4 T (S=3/2 ; Cu s=1/2, TPP s=1) 33 ...case of copper porphyrin CuP by its Zeeman splitting at ...state for all ... Voir le document complet
18
Algorithmic approaches to graph states under the action of local Clifford groups
... Also, we can obtain one of the stabilizer states from another equivalent one by applying the elements of the local Clifford group on that state when q is a prim[r] ... Voir le document complet
88
Probing photoinduced spin states in spin-crossover molecules with neutron scattering
... scattering of hydrogen nuclei. The data, corrected for detector efficiency with vanadium metal standard, correspond to the sum of all of the central detectors (the upper and lower banks ... Voir le document complet
7
Bootstrap Embedding for Molecules
... extension of BE to arbitrary molecular ...calculations for several molecules using atom-centered Gaussian ...size for the correlation energy of small molecules at equilibrium ... Voir le document complet
11
Optical centrifuge for molecules
... manipulation of atoms (trapping, cooling, accel- eration) has grown into a well-developed and established ...use of resonant processes is difficult to mimic for manipulation of ... Voir le document complet
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