Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons

2012 ◽  
Vol 137 (16) ◽  
pp. 164110 ◽  
Author(s):  
Paul M. Zimmerman ◽  
Franziska Bell ◽  
Matthew Goldey ◽  
Alexis T. Bell ◽  
Martin Head-Gordon
Keyword(s):  
Configuration Interaction ◽  
Interaction Theory ◽  
Active Space ◽  
Spin Flip ◽  
Spin Flips

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.

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

2013 ◽  
Vol 15 (1) ◽  
pp. 358-366 ◽  
Author(s):  
Franziska Bell ◽  
Paul M. Zimmerman ◽  
David Casanova ◽  
Matthew Goldey ◽  
Martin Head-Gordon
Keyword(s):  
Arbitrary Number ◽  
Active Space ◽  
Spin Flip ◽  
Spin Flips
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