Contracted polarization functions for the atoms Ca, Ga-Kr, Sr, and In-Xe

Abstract

Contracted Gaussian-type function sets are proposed for polarization functions of the atoms Ga±Kr and In±Xe. We also report polarization functions for Ca and Sr. A segmented contraction scheme is used for its compactness and computational eciency. The contraction coecients and orbital exponents are fully optimized to minimize the deviation from accurate atomic natural orbitals. The present polarization functions yield more than 99% of atomic correlation energies predicted by accurate natural orbitals of the same size. Atomic polarization functionsAs in the previous work [1, 2, 3], both the contraction coecients and the exponents of the GTFs were Correspondence to: M. Sekiya

New polymeric materials for paper and textile conservation. I. Synthesis and characterization of acrylic copolymers

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Visualizing coherent vibrational motion in the molecular iodine B3Π0+u state using ultrafast XUV transient-absorption spectroscopy

“…The electronic-structure calculations of I2 are performed by using the spin-orbit general multiconfigurational quasidegenerate perturbation theory (SO-GMC-QDPT) implemented in a developer version of GAMESS US [30][31][32]. For all calculations, model core potentials with basis sets of triple-zeta quality (MCP-TZP) are used [33,34]. First, a Hartree-Fock calculation at the equilibrium distance of Req=2.63 Å is carried out, and the output molecular orbitals are used for subsequent multiconfigurational self-consistent field calculations.…”

Behavior of Halogen Bonds of the Y−X⋅⋅⋅π Type (X, Y=F, Cl, Br, I) in the Benzene π System, Elucidated by Using a Quantum Theory of Atoms in Molecules Dual‐Functional Analysis

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