Efficient optimization of large scale MCSCF wave functions with a restricted step algorithm

Authors:
Publisher website
Google Scholar
Abstract
Auxiliary algorithms for efficient optimization of large scale MCSCF wave functions are devised and implemented in a previously developed direct, second order, restricted step MCSCF program. As demonstrated by the numerical examples, these algorithms drastically reduce the computation time. We also demonstrate efficient optimization of excited states with ‘‘root flipping’’ and of core hole states without variational collapse.

This publication has 33 references indexed in Scilit: