Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

Keyphrases

• Large Molecules 100%
• Complete Active Space Self-consistent Field (CASSCF) 100%
• Minimax Optimization 100%
• Self-consistent Field Methods 66%
• Spin-orbit 33%
• Dirac Equation 33%
• Heavy Elements 33%
• Parallel Computing 33%
• Tungsten 33%
• Trust Region 33%
• Electronic Orbital 33%
• Dirac 33%
• Coulomb 33%
• Excitation Energy 33%
• Density Fitting 33%
• Relativistic Effects 33%
• Quasi-Newton Method 33%
• Convergence Behavior 33%
• Hessian Update 33%
• Methylidene Complexes 33%

Chemistry

• CASSCF Calculation 100%
• electronics 66%
• Hartree-Fock Calculation 33%