Natural Orbitals from Generalized Sturmian Calculations

John Scales Avery, James Emil Avery

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12 Citationer (Scopus)

Abstract

The generalized Sturmian method is a direct configuration interaction method
for solving the Schr\"odinger equation of a many-electron system.
The configurations in the basis set
are solutions to an approximate Schr\"odinger equation
with a weighted potential $\beta_\nu V_0({\bf x})$, the weighting factors $\beta_\nu$
being chosen in such a way as to make the set of solutions isoenergetic.
The method is illustrated by calculation of atomic excited states and used to generate
natural orbitals
OriginalsprogEngelsk
BogserieAdvances in Quantum Chemistry
Vol/bind43
Sider (fra-til)207-216
ISSN0065-3276
StatusUdgivet - 2003

Emneord

  • Det Natur- og Biovidenskabelige Fakultet
  • atomspektre
  • Sturm-baser
  • den generalisede Sturm-metode
  • naturlige orbitaler
  • elektrontæthed
  • kvantekemi

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