Natural Orbitals from Generalized Sturmian Calculations

Research output: Contribution to journalJournal articleResearchpeer-review

John Scales Avery, James Emil Avery

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
Original languageEnglish
Book seriesAdvances in Quantum Chemistry
Volume43
Pages (from-to)207-216
ISSN0065-3276
Publication statusPublished - 2003

    Research areas

  • The Faculty of Science - atomic spectra, Sturmian bases, generalized Sturmian method, natural orbitals, electron density, quantum chemistry

ID: 119018