Natural Orbitals from Generalized Sturmian Calculations

Research output: Contribution to journalJournal articleResearchpeer-review

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Natural Orbitals from Generalized Sturmian Calculations. / Avery, John Scales; Avery, James Emil.

In: Advances in Quantum Chemistry, Vol. 43, 2003, p. 207-216.

Research output: Contribution to journalJournal articleResearchpeer-review

Harvard

Avery, JS & Avery, JE 2003, 'Natural Orbitals from Generalized Sturmian Calculations', Advances in Quantum Chemistry, vol. 43, pp. 207-216.

APA

Avery, J. S., & Avery, J. E. (2003). Natural Orbitals from Generalized Sturmian Calculations. Advances in Quantum Chemistry, 43, 207-216.

Vancouver

Avery JS, Avery JE. Natural Orbitals from Generalized Sturmian Calculations. Advances in Quantum Chemistry. 2003;43:207-216.

Author

Avery, John Scales ; Avery, James Emil. / Natural Orbitals from Generalized Sturmian Calculations. In: Advances in Quantum Chemistry. 2003 ; Vol. 43. pp. 207-216.

Bibtex

@article{ba74cb3074c411dbbee902004c4f4f50,
title = "Natural Orbitals from Generalized Sturmian Calculations",
abstract = "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",
keywords = "Faculty of Science, atomspektre, Sturm-baser, den generalisede Sturm-metode, naturlige orbitaler, elektront{\ae}thed, kvantekemi, atomic spectra, Sturmian bases, generalized Sturmian method, natural orbitals, electron density, quantum chemistry",
author = "Avery, {John Scales} and Avery, {James Emil}",
year = "2003",
language = "English",
volume = "43",
pages = "207--216",
journal = "Advances in Quantum Chemistry",
issn = "0065-3276",
publisher = "Academic Press",

}

RIS

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