State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More

An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets

Pub Date : 2019-08-09 DOI: 10.1016/bs.aiq.2019.05.005 Johanna P. Carbone, Lan Cheng, R. H. Myhre, D. Matthews, H. Koch, S. Coriani

Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions

Pub Date : 2019-02-15 DOI: 10.1016/BS.AIQ.2019.04.004 G. Breuil, Kaltrina Shehu, E. Lognon, Sylvain Piti'e, B. Lasorne, T. Etienne

Self-consistent electron–nucleus cusp correction for molecular orbitals

Pub Date : 2019-02-09 DOI: 10.1016/bs.aiq.2019.03.003 Pierre‐François Loos, A. Scemama, M. Caffarel