Ab initio multiconfiguration reference perturbation theory calculations on the energetics of low-energy spin states of iron(III) porphyrins

High-level ab initio calculations on the

High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report

✍ Abhik Ghosh; Peter R Taylor 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 262 KB

Although DFT is the unrivaled method of choice for quantum chemical studies of bioinorganic problems, little is known about its ability to predict the energetics of the low-lying electronic states of transition metal complexes. The first high-level ab initio calculations aimed at calibrating DFT vis