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

Ludwik Adamowicz

doi:10.1021/j100342a020

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

Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

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 language	English (US)
Pages (from-to)	1780-1784
Number of pages	5
Journal	Journal of physical chemistry
Volume	93
Issue number	5
DOIs	https://doi.org/10.1021/j100342a020
State	Published - 1989

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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10.1021/j100342a020

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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",

doi = "10.1021/j100342a020",

language = "English (US)",

volume = "93",

pages = "1780--1784",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "5",

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T1 - Electronic structure of polyatomic systems determined with first-order correlation orbitals. Very accurate calculations on 10-electron molecules

AU - Adamowicz, Ludwik

PY - 1989

Y1 - 1989

N2 - 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.

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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UR - https://www.scopus.com/pages/publications/33845185224#tab=citedBy

U2 - 10.1021/j100342a020

DO - 10.1021/j100342a020

M3 - Article

AN - SCOPUS:33845185224

SN - 0022-3654

VL - 93

SP - 1780

EP - 1784

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 5

ER -

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

Abstract

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