Stochastic Generalized Active Space Self-Consistent Field: Theory and Application
Oskar Weser, Kai Guther, Khaldoon Ghanem, Giovanni Li Manni
Abstract
cluster's spin-ladder energetics via highly truncated stochastic-GAS [4·(5, 5)] wave functions, where we show how GAS can be applied to understand the competing spin-exchange and charge-transfer correlating mechanisms in stabilizing different spin-states.
Topics & Concepts
Wave functionStochastic processStochastic optimizationComputer scienceAtomic orbitalComplete active spaceLinear subspaceOverhead (engineering)Configuration spaceMathematical optimizationStatistical physicsPhysicsElectronMathematicsQuantum mechanicsOperating systemGeometryStatisticsAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesMolecular Junctions and Nanostructures