Configuration interaction studies of HeH+ molecular ion. II Dipole and radial coupling matrix elements for the singlet sigma states

1974 ◽  
Vol 61 (12) ◽  
pp. 5198-5204 ◽  
Author(s):  
T. A. Green ◽  
J. C. Browne ◽  
H. H. Michels ◽  
M. M. Madsen
Keyword(s):  
Configuration Interaction ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Molecular Ion ◽  
Interaction Studies

Analytic non-adiabatic couplings for the spin-flip ORMAS method

2020 ◽  
Vol 22 (3) ◽  
pp. 1475-1484 ◽  
Author(s):  
Joani Mato ◽  
Mark S. Gordon
Keyword(s):  
Configuration Interaction ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Active Space ◽  
Spin Flip

Analytic non-adiabatic coupling matrix elements (NACME) are derived and implemented for the spin-flip occupation restricted multiple active space configuration interaction (SF-ORMAS-CI) method.

Configuration interaction studies of the HeH+ molecular ion. I Singlet sigma states

1974 ◽  
Vol 61 (12) ◽  
pp. 5186-5199 ◽  
Author(s):  
T. A. Green ◽  
H. H. Michels ◽  
J. C. Browne ◽  
M. M. Madsen
Keyword(s):  
Configuration Interaction ◽  
Molecular Ion ◽  
Interaction Studies

Configuration interaction studies on the spectroscopic properties of PbO including spin–orbit coupling

2016 ◽  
Vol 25 (7) ◽  
pp. 073101 ◽  
Author(s):  
Wang Luo ◽  
Rui Li ◽  
Zhiqiang Gai ◽  
RuiBo Ai ◽  
Hongmin Zhang ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Spectroscopic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Studies

Spin-extended and configuration-interaction studies of first-row atoms

2009 ◽  
Vol 2 (S2) ◽  
pp. 13-20 ◽  
Author(s):  
Uzi Kaldor ◽  
Henry F. Schaefer ◽  
Frank E. Harris
Keyword(s):  
Configuration Interaction ◽  
Interaction Studies

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

2000 ◽  
Vol 112 (13) ◽  
pp. 5624-5632 ◽  
Author(s):  
Andreas Nicklass ◽  
Kirk A. Peterson ◽  
Andreas Berning ◽  
Hans-Joachim Werner ◽  
Peter J. Knowles
Keyword(s):  
Configuration Interaction ◽  
Interaction Space ◽  
Basis Set ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Set Size ◽  
Halogen Atoms
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