Excited states multi-configurational self-consistent

A modification of this scheme has been used for optimizing excited states of multi-configurational self-consistent field wave functions, see H. J. Aa. Jensen and H. Agren, Chem. Phys. 104, 229 (1986). [Pg.317]

FIGURE 17.10 Excited states of BH calculated using a multi-configurational-self-consistent-field (MCSCF) complete-active-space method using the MOLPRO program, the state-of-the-art ... [Pg.396]

The configuration interaction (Cl) procedure (see Configuration Interaction) is one of the commonly used methods for determination of electronically excited states. Starting from a finite set /j] of orthonormal one-electron basis functions (which can be either Hartree-Fock (HF) or canonical multi-configurational self-consistent field (MCSCF) orbitals), a subset of all possible antisymmetrized products has to be constructed ... [Pg.877]