Search Results - "Multi-configurational self-consistent field method"

Multiconfigurational Dirac-Fock atomic structure calculations for Cl-like tungsten.

Authors: Mohan, Man Aggarwal, Sunny Singh, Narendra

Source: Canadian Journal of Physics. Mar2014, Vol. 92 Issue 3, p177-183. 7p. 7 Charts.

Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition.

Authors: Nalewajski, Roman¹ nalewajs@chemia.uj.edu.pl

Source: Journal of Mathematical Chemistry. Jan2014, Vol. 52 Issue 1, p42-71. 30p.

Intermolecular rovibrational bound states of H2O[sbnd]H2 dimer from a MultiConfiguration Time Dependent Hartree approach.

Authors: Ndengué, Steve A. Scribano, Yohann Benoit, David M. et al.

Source: Chemical Physics Letters. Jan2019, Vol. 715, p347-353. 7p.

Subjects: Multi-configurational self-consistent field method, Hydrogen peroxide, Potential energy surfaces, Quantum theory, Molecular clusters

A Comprehensive Analysis in Terms of Molecule-Intrinsic,Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.

Authors: West, Aaron C. Schmidt, Michael W. Gordon, Mark S. et al.

Source: Journal of Physical Chemistry A. Oct2015, Vol. 119 Issue 41, p10360-10367. 8p.

Subjects: Atomic orbitals, Multi-configurational self-consistent field method, Wave functions, Interatomic angles, Molecular orbitals

Static second hyperpolarizability of twisted ethylene: A comprehensive computational study.

Authors: Mondal, Avijit Hatua, Kaushik K. Nandi, Prasanta

Source: Journal of Theoretical & Computational Chemistry. Dec2015, Vol. 14 Issue 8, p1. 13p.

Subjects: Ethylene, Multi-configurational self-consistent field method, Density functional theory, Biradicals, Electron configuration, Computational chemistry

Matrix product state formulation of the multiconfiguration time-dependent Hartree theory.

Authors: Kurashige, Yuki¹ kura@kuchem.kyoto-u.ac.jp

Source: Journal of Chemical Physics. 11/21/2018, Vol. 149 Issue 19, pN.PAG-N.PAG. 7p. 1 Chart, 1 Graph.

Multiconfiguration Dirac–Hartree–Fock calculations of energy levels and radiative rates of Fe vii.

Source: Monthly Notices of the Royal Astronomical Society. Sep2018, Vol. 479 Issue 1, p1260-1266. 7p.

On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation.

Authors: Fromager, Emmanuel¹

Source: Molecular Physics. Mar2015, Vol. 113 Issue 5, p419-434. 16p.

Subjects: Multi-configurational self-consistent field method, Density functional theory, Electron density, Molecular orbitals, Hubbard model

Exciton coupling induces vibronic hyperchromism in light-harvesting complexes.

Authors: Schulze, Jan Torbj�rnsson, Magne K�hn, Oliver et al.

Source: New Journal of Physics. Apr2014, Vol. 16 Issue 4, p045010-045022. 13p.

Subjects: Hyperchromic effect, Multi-configurational self-consistent field method, Fluorescence spectroscopy, Exciton theory, Spectral energy distribution, Vibronic coupling

Three-dimensional imaging of subsurface structural patterns using quantitative large-scale multiconfiguration electromagnetic induction data.

Authors: von Hebel, Christian Rudolph, Sebastian Mester, Achim et al.

Source: Water Resources Research. Mar2014, Vol. 50 Issue 3, p2732-2748. 17p.

Subjects: Electromagnetic induction, Multi-configurational self-consistent field method, Electromagnetic compatibility, Electric conductivity, Salinity, Interpolation

A spectral study of Te V from MCDHF calculations.

Authors: Ekman, J. Grumer, J. Hartman, H. et al.

Source: Journal of Physics B: Atomic, Molecular & Optical Physics. 2013, Vol. 46 Issue 9, p1-7. 7p.

Subjects: Multi-configurational self-consistent field method, Parity (Physics), Radiation, Electron configuration, Oscillations, Excited states

A general approach for multiconfiguration methods in quantum molecular chemistry.

Authors: Le Bris, Claude^1,2

Source: Annales de l'Institut Henri Poincaré C. Jul2016, Vol. 11 Issue 4, p441-484. 44p.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

Authors: Granovsky, Alexander A.¹ alex.granovsky@gmail.com

Source: Journal of Chemical Physics. 2015, Vol. 143 Issue 23, p1-4. 4p.

Effect of fast drifting electrons on electron temperature measurement with a triple Langmuir probe.

Authors: Biswas, Subir Chowdhury, Satyajit Palivela, Yaswanth et al.

Source: Journal of Applied Physics. 8/14/2015, Vol. 118 Issue 6, p063302-1-063302-9. 9p. 4 Diagrams, 5 Graphs.

The multi-configurational time-dependent Hartree approach revisited.

Authors: Manthea, Uwe¹ uwe.manthe@uni-bielefeld.de

Source: Journal of Chemical Physics. 2015, Vol. 142 Issue 24, p1-15. 15p. 4 Graphs.

Selection of active spaces for multiconfigurational wavefunctions.

Authors: Keller, Sebastian Boguslawski, Katharina Janowski, Tomasz et al.

Source: Journal of Chemical Physics. 2015, Vol. 142 Issue 24, p1-11. 11p. 18 Graphs.

Spin-orbit splitting for inner-shell 2p states.

Authors: Rocha, Alexandre¹ rocha@iq.ufrj.br

Source: Journal of Molecular Modeling. Aug2014, Vol. 20 Issue 8, p1-4. 4p.

Multiconfiguration Dirac-Hartree-Fock calculations of excitation energies, oscillator strengths, and hyperfine structure constants for low-lying levels of Sm I.

Authors: Fuyang Zhou Yizhi Qu Jiguang Li et al.

Source: Physical Review A: Atomic, Molecular & Optical Physics. Nov2015, Vol. 92 Issue 5-A, p1-9. 9p.

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.

Authors: Sharkas, Kamal Gagliardi, Laura Truhlar, Donald G.

Source: Journal of Physical Chemistry A; 12/7/2017, Vol. 121 Issue 48, p9392-9400, 9p

A Coupled Spin-Electron Diamond Chain with Different Landé g-Factors of Localized Ising Spins and Mobile Electrons.

Authors: TORRICO, J. PEREIRA, M. S. S. STREČKA, J. et al.

Source: Acta Physica Polonica: A. 2017, Vol. 132 Issue 1, p140-142. 3p.