Effective core potential‐configuration interaction study of electronic structure and geometry of small neutral and cationic Agnclusters: Predictions and interpretation of measured properties

1993 ◽  
Vol 98 (10) ◽  
pp. 7981-7994 ◽  
Author(s):  
V. Bonačić‐Koutecký ◽  
L. Češpiva ◽  
P. Fantucci ◽  
J. Koutecký
Keyword(s):  
Electronic Structure ◽  
Configuration Interaction ◽  
Effective Core Potential ◽  
Interaction Study ◽  
Core Potential

The spectrum of arsenic hydride: An ab initio configuration interaction study employing a relativistic effective core potential

1998 ◽  
Vol 108 (5) ◽  
pp. 2028-2040 ◽  
Author(s):  
Aleksey B. Alekseyev ◽  
Heinz-Peter Liebermann ◽  
Gerhard Hirsch ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Effective Core Potential ◽  
Interaction Study ◽  
Core Potential

The spectrum of antimony hydride: An ab initio configuration interaction study employing a relativistic effective core potential

1998 ◽  
Vol 108 (18) ◽  
pp. 7695-7706 ◽  
Author(s):  
Aleksey B. Alekseyev ◽  
Heinz-Peter Liebermann ◽  
Rainer M. Lingott ◽  
Ota Bludský ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Effective Core Potential ◽  
Interaction Study ◽  
Core Potential

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.

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
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