Coupled-cluster based basis sets for valence correlation calculations

• Published in: The Journal of chemical physics Vol. 144; no. 10; pp. 104106 - 104116
• Main Authors: Claudino, Daniel, Gargano, Ricardo, Bartlett, Rodney J.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 14.03.2016
• Subjects: ATOMIC AND MOLECULAR PHYSICS; Atomic properties; CALCULATION METHODS; Clusters; COMPUTER CALCULATIONS; CONTRACTION; Correlation; Curve fitting; Density; DENSITY MATRIX; Diatomic molecules; ELECTRON CORRELATION; Energy measurement; GAUSS FUNCTION; Mathematical analysis; Organic chemistry; Physics; POTENTIAL ENERGY; Theorems; VALENCE; Virial theorem

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) densi...