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...

Problematic Energy Differences between Cumulenes and Poly-ynes:  Does This Point to a Systematic Improvement of Density Functional Theory?

Relative energetics of the C3H4 (allene (1) and propyne (2)), C5H4 (penta-1,2,3,4-tetraene (3) and penta-1,3-diyne (4)), and C7H4 (hepta-1,2,3,4,5,6-hexaene (5) and hepta-1,3,5-...

Reaction path Hamiltonian: Tunneling effects in the unimolecular isomerization HNC→HCN

The reaction path Hamiltonian model recently formulated by Miller, Handy, and Adams [J. Chem. Phys. 72, 99 (1980)] is applied to the unimolecular isomerization HNC→HCN. The reac...

Relation between electronic structure and the chemiluminescence arising from collisions between alkaline earth atoms and halogen molecules

Abstract The chemiluminescence ascribed by Jonah and Zare to radiative association of Ba and Cl2 is examined in the light of the electronic structure of the ground and excited s...

The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities

Analytic gradient methods have been used to predict the equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared (IR) intensities of HCN, HNC, CO2,...

A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: The single, double, and perturbative triple excitation coupled-cluster [CCSD(T)] method

Analytic gradient methods have been used to predict the harmonic vibrational frequencies and the infrared (IR) intensities of HCN, HNC, CO2, CH4, NH4+, C2H2, H2O, H2CO, and NH3 ...

Reaction pathways for the triplet methylene abstraction CH2(3B1) + H2 .far. CH3 + H

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTReaction pathways for the triplet methylene abstraction CH2(3B1) + H2 .far. CH3 + HCraig P. Baskin, Charles F. Bender, Charles W. Bau...