Fig. 1: Orbitals explicitly correlated and optimized in CASSCF(28,30) calculations for the singlet state of La2CuO4 compound.
From: Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates
Orbitals active in CASSCF(2,2), CASSCF(8,10) and CASSCF(24,26) calculations are indicated by smaller rectangles. Pink and green (yellow and blue) colours indicate phases of orbitals that are occupied (empty) at CASSCF(2,2) level.
