Heats of reaction from self-consistent-field energies of closed-shell molecules

1969 ◽  
Vol 91 (9) ◽  
pp. 2189-2198 ◽  
Author(s):  
Lawrence C. Snyder ◽  
Harold Basch
Keyword(s):  
Closed Shell ◽  
Consistent Field ◽  
Self Consistent ◽  
Heats Of Reaction ◽  
Self Consistent Field

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.

Use of canonical orbital energy derivatives for closed‐shell self‐consistent‐field wave functions

1993 ◽  
Vol 98 (11) ◽  
pp. 8749-8760 ◽  
Author(s):  
Yukio Yamaguchi ◽  
Richard B. Remington ◽  
Jeffrey F. Gaw ◽  
Henry F. Schaefer ◽  
Gernot Frenking
Keyword(s):  
Closed Shell ◽  
Wave Functions ◽  
Orbital Energy ◽  
Energy Derivatives ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave
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