(Q58739707)

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The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO⋅⋅⋅HCl

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The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO⋅⋅⋅HCl (English)

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author name string

Julia E. Rice

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1

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Timothy J. Lee

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2

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Nicholas C. Handy

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3

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English

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publication date

June 1988

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published in

Journal of Chemical Physics

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volume

88

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issue

11

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page(s)

7011-7023

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cites work

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The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

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

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Theory for externally contracted configuration interaction energy gradients

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The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

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The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene

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Convergence acceleration of iterative sequences. the case of scf iteration

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On the necessity offbasis functions for bending frequencies

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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Theoretical dipole moment functions of the HF, HCl, and HBr molecules

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10.1063/1.454400

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(Q58739707)

The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO⋅⋅⋅HCl

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