Optimization and Characterization of a Multiconfigurational Self‐Consistent Field (MCSCF) State
Jeppe Olsen, Danny L. Yeager, Poul Jørgensen · Advances in chemical physics · 1983
This chapter contains sections titled: Introduction MCSCF Optimization Using Exponential Unitary Opterators The Newton-Raphson Iterative Function Charcterization of an MCSCF state Calculations with the Newton-Raphson Approach Generalized and fixed Hessian Apporach Upadte Methods Cubic Contributions in MCSCF Optimization Effective Implementation and Combination of MCSCF Procedures Summary and Conclusions