(Q58739750)

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Theory for externally contracted configuration interaction energy gradients

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Theory for externally contracted configuration interaction energy gradients (English)

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Timothy J. Lee

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1

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English

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publication date

September 1987

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number of pages

7

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Journal of Chemical Physics

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volume

87

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issue

5

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page(s)

2825-2831

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cites work

The self‐consistent electron pairs method for multiconfiguration reference state functions

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https://api.crossref.org/works/10.1063%2F1.453070

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21 January 2018

The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH

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https://api.crossref.org/works/10.1063%2F1.453070

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21 January 2018

Accurate ab initio calculations of radiative transition probabilities between the A 3Σ+u, B 3Πg, W 3Δu, B′ 3Σ−u, and C 3Πu states of N2

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https://api.crossref.org/works/10.1063%2F1.453070

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21 January 2018

PNO‐CEPA and MCSCF‐SCEP calculations of transition probabilities in OH, HF+, and HCl+

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https://api.crossref.org/works/10.1063%2F1.453070

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21 January 2018

Multireference‐CI calculations of radiative transition probabilities in C−2

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https://api.crossref.org/works/10.1063%2F1.453070

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21 January 2018

Molecular properties from MCSCF‐SCEP wave functions. I. Accurate dipole moment functions of OH, OH−, and OH+

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https://api.crossref.org/works/10.1063%2F1.453070

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21 January 2018

Higher molecular-deformation derivatives of the configuration-interaction energy

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https://api.crossref.org/works/10.1063%2F1.453070

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21 January 2018

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10.1063/1.453070

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(Q58739750)

Theory for externally contracted configuration interaction energy gradients

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