Electronic structure of polyatomic systems determined with first-order correlation orbitals. Very accurate calculations on 10-electron molecules

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Abstract

A recently proposed method for generating the first-order correlation orbital space1 is employed with large Gaussian basis sets to calculate the electronic correlation energy for small polyatomic molecules with many-body perturbation theory and the coupled cluster method. Different sizes of the correlation orbital spaces are considered, and comparison is made with approximate natural orbitals generated by diagonalization of the virtual-virtual part of the second-order density matrix.

Original languageEnglish (US)
Pages (from-to)1780-1784
Number of pages5
JournalJournal of Physical Chemistry
Volume93
Issue number5
StatePublished - 1989

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Electronic structure
electronic structure
orbitals
Molecules
Electrons
molecules
electrons
polyatomic molecules
perturbation theory
electronics
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Electronic structure of polyatomic systems determined with first-order correlation orbitals. Very accurate calculations on 10-electron molecules",
abstract = "A recently proposed method for generating the first-order correlation orbital space1 is employed with large Gaussian basis sets to calculate the electronic correlation energy for small polyatomic molecules with many-body perturbation theory and the coupled cluster method. Different sizes of the correlation orbital spaces are considered, and comparison is made with approximate natural orbitals generated by diagonalization of the virtual-virtual part of the second-order density matrix.",
author = "Ludwik Adamowicz",
year = "1989",
language = "English (US)",
volume = "93",
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journal = "Journal of Physical Chemistry",
issn = "0022-3654",
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AB - A recently proposed method for generating the first-order correlation orbital space1 is employed with large Gaussian basis sets to calculate the electronic correlation energy for small polyatomic molecules with many-body perturbation theory and the coupled cluster method. Different sizes of the correlation orbital spaces are considered, and comparison is made with approximate natural orbitals generated by diagonalization of the virtual-virtual part of the second-order density matrix.

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