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• W2577966350 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 not expected to exist in real wave functions, arise in many calculations. For the hydrogen molecular ion (H2+) there are no nodes in the exact solution of its ground state ((1σg) 2Σg). The occurrence of artificial nodes and the cause of the problem are investigated for this state. Calculations of LCAO with GTOs and of single-center expansion (SCE) with Laguerre-type orbitals (LTOs) have been performed as part of this study. It is found that an excess of diffuse basis functions is responsible for artificial nodes." @default.
• W2577966350 created "2017-01-26" @default.
• W2577966350 creator A5058440681 @default.
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• W2577966350 date "2017-03-01" @default.
• W2577966350 modified "2023-10-18" @default.
• W2577966350 title "Artificial nodes in the H 2 + wave functions expanded using Gaussian-type orbitals or Laguerre-type orbitals" @default.
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• W2577966350 doi "https://doi.org/10.1016/j.comptc.2017.01.014" @default.
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