(Q44775523)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

title

Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

0 references

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

David Sherrill

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

author name string

Uğur Bozkaya

series ordinal

1

1 reference

6 December 2017

C David Sherrill

series ordinal

2

1 reference

6 December 2017

language of work or name

English

0 references

publication date

1 May 2013

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Physics

1 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

volume

138

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

issue

18

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23676025%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

page(s)

184103

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Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

1 March 2020

cites work

1 reference

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.

21 January 2018

1 reference

Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems.

21 January 2018

1 reference

Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods

21 January 2018

1 reference

Symmetry breaking in the cyclic C(3)C(2)H radical

21 January 2018

1 reference

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

21 January 2018

1 reference

Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.

21 January 2018

1 reference

Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules.

21 January 2018

1 reference

Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies

21 January 2018

1 reference

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

21 January 2018

1 reference

Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method

21 January 2018

1 reference

Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.

21 January 2018

1 reference

Psi4: an open-source ab initio electronic structure program

21 January 2018

1 reference

Optimization of orbitals for multiconfigurational reference states

21 January 2018

1 reference

Molecular Electronic-Structure Theory

21 January 2018

1 reference

An efficient atomic orbital based second-order Møller-Plesset gradient program.

21 January 2018

1 reference

A fifth-order perturbation comparison of electron correlation theories

21 January 2018

1 reference

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

21 January 2018

1 reference

Unimolecular thermal fragmentation of ortho-benzyne.

21 January 2018

1 reference

The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).

21 January 2018

1 reference

The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.

21 January 2018

1 reference

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems

21 January 2018

1 reference

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

21 January 2018

1 reference

Spin-component-scaled electron correlation methods

21 January 2018

1 reference

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

21 January 2018

1 reference