(Q60190641)

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Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory

article by Adel El Azhary et al published April 1998 in Journal of Chemical Physics

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Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory (English)

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Hans-Joachim Werner

4

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author name string

Adel El Azhary

series ordinal

1

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Guntram Rauhut

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2

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Peter Pulay

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3

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language of work or name

English

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publication date

April 1998

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published in

Journal of Chemical Physics

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volume

108

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issue

13

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page(s)

5185-5193

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cites work

Note on an Approximation Treatment for Many-Electron Systems

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On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods

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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

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Accelerating the convergence of the coupled-cluster approach

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Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method

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Local treatment of electron correlation in coupled cluster theory

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21 January 2018

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

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21 January 2018

RI-MP2: first derivatives and global consistency

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21 January 2018

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

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21 January 2018

MP2 energy evaluation by direct methods

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Convergence acceleration of iterative sequences. the case of scf iteration

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The reduced multiplication scheme of the Rys-Gauss quadrature for 1st order integral derivatives

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21 January 2018

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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Ab initio geometry optimization for large molecules

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21 January 2018

Identifiers

DOI

10.1063/1.475955

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(Q60190641)

Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory

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