Corresponding material for Wang & Kais (2008) poster.


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