Henry F. Schaefer

Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HCl

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTGround state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HClStephe...

6-311G is not of valence triple-zeta quality

We have discovered a weakness in the construction of the 6-311G basis set. The second set of three contracted s-functions is, in fact, not a valence orbital but is instead a 1s ...

An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations

The closed-shell CCSD equations are reformulated in order to achieve superior computational efficiency. Using a spin adaptation scheme based on the unitary group approach (UGA),...

A new implementation of the full CCSDT model for molecular electronic structure

The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

A single and double excitation coupled cluster (CCSD) method restricted to closed-shell single configuration reference functions is described in explicit detail. Some significan...