Exact pairing calculations in a large Nilsson-model basis: comparison with BCS and Lipkin-Nogami methods

A comparison of quantum chemical models

A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation

✍ Seongho Moon; David A. Case 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB

## Abstract This article compares several quantum mechanical approaches to the computation of chemical shielding tensors in peptide fragments. First, we describe the effects of basis set quality up to the complete basis set (CBS) limit and level of theory (HF, MP2, and DFT) for four different atoms