Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation.

  title={Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation.},
  author={Jerry L Whitten},
  journal={Physical chemistry chemical physics : PCCP},
  • J. Whitten
  • Published 12 September 2019
  • Chemistry, Physics
  • Physical chemistry chemical physics : PCCP
A one-electron Schrödinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single- and multi-determinant wavefunctions. The exact Hamiltonian is used to calculate the energy variationally and to generate configuration interaction expansions. Earlier work on equilibrium geometries is extended to larger basis sets and molecular dissociation… 
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