Abstract
Using the MCSCF wave function as the initial guess can improve the success probability dramatically, even just a few CSFs.
The method can be generalized to general MRCI scheme and the entire potential energy surface can be explored for ground state and excited states.
Instead of starting from a single element as in the HF wave function, MCSCF method starts from a small matrix. This makes the evolution safer and faster.
The idea can be generalized to Finite element method and any numerical method.
Date of this Version
April 2008
COinS
Comments
Corresponding material for Wang & Kais (2008) poster.