Surprising Electronic Structure of the BeH– Dimer: a Full-Configuration-Interaction Study

2012 ◽  
Vol 117 (1) ◽  
pp. 192-199 ◽  
Author(s):  
Marco Verdicchio ◽  
Gian Luigi Bendazzoli ◽  
Stefano Evangelisti ◽  
Thierry Leininger
Keyword(s):  
Electronic Structure ◽  
Configuration Interaction ◽  
Interaction Study ◽  
Full Configuration Interaction

Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster

2008 ◽  
Vol 4 (3) ◽  
pp. 404-413 ◽  
Author(s):  
Antonio Monari ◽  
Jose Pitarch-Ruiz ◽  
Gian Luigi Bendazzoli ◽  
Stefano Evangelisti ◽  
Jose Sanchez-Marin
Keyword(s):  
Configuration Interaction ◽  
Interaction Study ◽  
Full Configuration Interaction

scholarly journals The Electronic Structure of the Octa-Sulphur Molecule: An ab Initio Configuration Interaction Study

1983 ◽  
Vol 38 (9) ◽  
pp. 1032-1034
Author(s):  
Michael H. Palmer ◽  
Robert H. Findlay
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Interaction Study ◽  
Initial Value ◽  
Double Zeta ◽  
Starting Point ◽  
Basic Functions ◽  
Orbital Density ◽  
Better Than

Abstract An ab initio SCF calculation of better than double zeta qualitv (192 basic functions) acted as a starting point for a configuration interaction (CI) study. The final CI with 3408 configurations showed that the 3d orbital density was reduced further than the initial value of 0.1 e; the SCF configuration was dominant, but an element of in -out correlation occurred, with incorporation of the orbital 1a2 in replacement for 1b1 being notable in many configurations.

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