Battelle

The HITRAN2016 molecular spectroscopic database

Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem

Abstract Many‐body (diagrammatic) perturbation theory ( MBPT ), coupled‐pair many‐electron theory ( CPMET ), and configuration interaction ( CI ) are investigated with particula...

The Atmospheric Radiation Measurement (ARM) Program: Programmatic Background and Design of the Cloud and Radiation Test Bed

The Atmospheric Radiation Measurement (ARM) Program, supported by the U.S. Department of Energy, is a major new program of atmospheric measurement and modeling. The program is i...

GAGE: A critical evaluation of genome assemblies and assembly algorithms

New sequencing technology has dramatically altered the landscape of whole-genome sequencing, allowing scientists to initiate numerous projects to decode the genomes of previousl...

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

Generally contracted Gaussian basis functions are defined as those for which each contracted function may have a nonzero contribution from each primitive Gaussian. Alternatives ...

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...

Comparison of high-order many-body perturbation theory and configuration interaction for H2O

How Close Is Close Enough: Public Perceptions of the Risks of Industrial Facilities

Public opinion poll data have consistently shown that the proportion of respondents who are willing to have a nuclear power plant in their own community is smaller than the prop...

Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

Relativistic effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials for molecular calculations. Applications to the uranium atom

The procedure of deriving ab initio effective core potentials (ECP) to incorporate the Coulomb and exchange effects as well as orthogonality constraints from the inner core elec...