An Efficient Algorithm for Constrained CASSCF(1,2) and CASSCF(3,2) Simulations as Relevant to Electron and Hole Transfer Problems

Keyphrases

• Electron Transfer 100%
• Transfer Problem 100%
• Hole Transfer 100%
• CASSCF 100%
• Field Problems 100%
• Self-consistent Field 66%
• Constrained Minimization Problem 66%
• Direct Inversion 33%
• Computational Cost 33%
• Non-self 33%
• Number of Electrons 33%
• Immediate Future 33%
• Subspace Methods 33%
• Sequential Quadratic Programming 33%
• Nonadiabatic Dynamics Simulations 33%
• Charge Transfer State 33%
• Odd number 33%
• Electron Hole Transfer 33%

Mathematics

• Constrained Minimization Problem 100%
• Computational Cost 50%
• Sequential Quadratic Programming 50%
• Odd Number 50%

Physics

• Self Consistent Field 100%
• Holes (Electron Deficiencies) 50%