Issue Information

Abstract

Singlet valence excited states of an ironporphyrin-pyrazine-carbonyl complex up to the Soret band (about 3 eV) are calculated at the Restricted Active Space Second Order Perturbation (RASPT2) level. MarieCatherine Heitz and Nadia Ben Amor on page 1614 investigate the effect of extending the active space on the porphyrin ligand beyond the Gouterman s orbitals set, possibly including the Ionization Potential Electronic Affinity (IPEA) shift in the RASPT2 treatment. DOI: 10.1002/jcc.25819 Coming Soon