Artificial nodes in the H2+ wave functions expanded using Gaussian-type orbitals or Laguerre-type orbitals
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.01.014
Abstract: Abstract In Hartree-Fock calculations for atoms and molecules, multicenter-expansion methods are commonly used, especially those based on linear combinations of atomic orbitals (LCAO) using Gaussian-type orbitals (GTOs) or Slater-type orbitals (STOs). Artificial nodes, which are… read more here.
Keywords: type orbitals; using gaussian; wave functions; artificial nodes ... See more keywords
Scale factors of Gaussian type orbitals optimized in molecule’s local environments
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DOI: 10.1016/j.cplett.2020.138285
Abstract: Abstract For each atom of a molecule, we introduce the structure unit group (SUG) consisted of the atom (called as core-atom) and the neighbor atoms. The kinds of SUG are sampled from small molecules, and… read more here.
Keywords: type orbitals; orbitals optimized; factors gaussian; scale factors ... See more keywords
Combining Slater-type orbitals and effective core potentials
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DOI: 10.1103/physreva.95.052504
Abstract: We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the… read more here.
Keywords: combining slater; core potentials; slater type; type orbitals ... See more keywords