Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree-Fock

INIS

• approximations 100%
• couplings 100%
• configuration interaction 100%
• hartree-fock method 100%
• symmetry 80%
• ammonia 40%
• modifications 20%
• range 20%
• space 20%
• geometry 20%
• accuracy 20%
• perturbation theory 20%
• excited states 20%
• benchmarks 20%
• molecular orbital method 20%
• carbon monoxide 20%
• irreducible representations 20%

Chemistry

• Configuration Interaction 100%
• Electronic State 20%
• k·p perturbation theory 20%
• Excited State 20%
• Molecular Orbital 20%
• Carbon Monoxide 20%