Characteristics and some peculiarities of multiconfigurational self‐consistent field stationary points of the Li−ground state

1990 ◽  
Vol 93 (11) ◽  
pp. 8011-8020 ◽  
Author(s):  
Antonio Rizzo ◽  
Danny L. Yeager
Keyword(s):  
Ground State ◽  
Stationary Points ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Theoretical electronic investigation of the low-lying electronic states of the LuF molecule

2009 ◽  
Vol 87 (11) ◽  
pp. 1163-1169 ◽  
Author(s):  
Y. Hamade ◽  
F. Taher ◽  
M. Choueib ◽  
Y. Monteil
Keyword(s):  
Ground State ◽  
Electronic States ◽  
Electronic Energy ◽  
Wave Number ◽  
Spectroscopic Constants ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Calculated Potential Energy

The theoretical electronic structure of the LuF molecule is investigated, using the Complete Active-Space Self-Consistent Field CASSCF and the MultiReference Configuration Interaction MRCI methods. These methods are performed for 26 electronic states in the representation 2s+1Λ(+/−), neglecting spin–orbit effects. Spectroscopic constants including the harmonic vibrational wave number ωe (cm–1), the relative electronic energy Te (cm–1) referred to the ground state and the equilibrium internuclear distance Re (Å) are predicted for all the singlet and triplet electronic states situated below 50 000 cm–1. Calculated potential energy curves are also reported.

GEOMETRIES AND ENERGY SEPARATIONS OF ELECTRONIC STATES OF In3N, InN3, AND THEIR IONS

2008 ◽  
Vol 07 (04) ◽  
pp. 751-765 ◽  
Author(s):  
ZHIJI CAO ◽  
KRISHNAN BALASUBRAMANIAN
Keyword(s):  
Ground State ◽  
Electronic States ◽  
Closed Shell ◽  
Spectroscopic Properties ◽  
Electron Affinities ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Equilibrium Geometries

Spectroscopic properties of the low-lying electronic states of In 3 N , InN 3, and their ions are computed by the complete active-space self-consistent field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. Our results predict that the spectra of In 3 N / InN 3 are substantially different from those of Ga 3 As / GaAs 3 and Al 3 P / AlP 3 tetramers. The ground state of In 3 N is a closed-shell 1 A ′1 state with a planar D 3h symmetry, whereas the ground state of InN 3 is a 1Σ+ state of linear In – N – N – N structure. The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic ionization potentials, electron affinities, and other properties are discussed.

scholarly journals Multi-reference Approach to the Computation of Double-Core-Hole Spectra

2021 ◽  
Author(s):  
Bruno Nunes Cabral Tenorio ◽  
Piero Decleva ◽  
Sonia Coriani
Keyword(s):  
Small Molecules ◽  
Ground State ◽  
Binding Energies ◽  
Wave Functions ◽  
Correlation Effects ◽  
Core Hole ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Double-Core Hole (DCH) states of small molecules are assessed with the restricted<br>active space self-consistent field (RASSCF) and multi-state restricted active space perturbation<br>theory of second order (MS-RASPT2) approximations. To ensure an unbiased<br>description of the relaxation and correlation effects on the DCH states, the neutral<br>ground state and DCH wave functions are optimized separately, whereas the spectral<br>intensities are computed with a biorthonormalized set of molecular orbitals within the<br>state-interaction (SI) approximation. Accurate shake-up satellites binding energies and<br>intensities of double-core-ionized states (K<sup>-2</sup>) are obtained for H<sub>2</sub>O, N<sub>2</sub>, CO and C<sub>2</sub>H<sub>2n</sub><br>(n=1–3). The results are analyzed in details and show excellent agreement with recent<br>experimental data.

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