Natural Orbitals from Generalized Sturmian Calculations
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Natural Orbitals from Generalized Sturmian Calculations. / Avery, John Scales; Avery, James Emil.
I: Advances in Quantum Chemistry, Bind 43, 2003, s. 207-216.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Natural Orbitals from Generalized Sturmian Calculations
AU - Avery, John Scales
AU - Avery, James Emil
PY - 2003
Y1 - 2003
N2 - The generalized Sturmian method is a direct configuration interaction methodfor solving the Schr\"odinger equation of a many-electron system. The configurations in the basis setare solutions to an approximate Schr\"odinger equationwith 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 generatenatural orbitals
AB - The generalized Sturmian method is a direct configuration interaction methodfor solving the Schr\"odinger equation of a many-electron system. The configurations in the basis setare solutions to an approximate Schr\"odinger equationwith 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 generatenatural orbitals
KW - Faculty of Science
KW - atomspektre
KW - Sturm-baser
KW - den generalisede Sturm-metode
KW - naturlige orbitaler
KW - elektrontæthed
KW - kvantekemi
KW - atomic spectra
KW - Sturmian bases
KW - generalized Sturmian method
KW - natural orbitals
KW - electron density
KW - quantum chemistry
M3 - Journal article
VL - 43
SP - 207
EP - 216
JO - Advances in Quantum Chemistry
JF - Advances in Quantum Chemistry
SN - 0065-3276
ER -
ID: 119018