Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation (Q47600427)

4 February 2018

title

Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation (English)

1 reference

4 February 2018

author

Uğur Bozkaya

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29164639%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

author name string

Uğur Bozkaya

series ordinal

1

1 reference

4 February 2018

publication date

21 November 2017

1 reference

4 February 2018

Journal of Computational Chemistry

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29164639%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

volume

39

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29164639%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

issue

7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29164639%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

page(s)

351-360

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29164639%20AND%20SRC:MED&resulttype=core&format=json

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

10 June 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

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

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

Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.

21 January 2018

1 reference

Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.

21 January 2018

1 reference

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.

21 January 2018

1 reference

Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization

21 January 2018

1 reference

The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.

21 January 2018

1 reference

Accurate Electron Affinities from the Extended Koopmans' Theorem Based on Orbital-Optimized Methods.

21 January 2018

1 reference

Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation.

21 January 2018

1 reference

Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.

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

Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory.

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

Orbital-optimized density cumulant functional theory.

21 January 2018

1 reference

An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional

21 January 2018

1 reference

Approximate variational coupled cluster theory.

21 January 2018

1 reference

Quasi-variational coupled cluster theory.

21 January 2018

1 reference

Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking.

21 January 2018

1 reference

Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.

21 January 2018

1 reference

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

21 January 2018

1 reference

Linear scaling density fitting.

21 January 2018

1 reference

An efficient local coupled cluster method for accurate thermochemistry of large systems.

21 January 2018

1 reference

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

21 January 2018

1 reference

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory.

21 January 2018

1 reference

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.

21 January 2018

1 reference

Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.

21 January 2018

1 reference

RI-MP2: first derivatives and global consistency

21 January 2018

1 reference

Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.

21 January 2018

1 reference

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

21 January 2018

1 reference

Analytical energy gradients for second-order multireference perturbation theory using density fitting.

21 January 2018

1 reference

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

21 January 2018

1 reference

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.

21 January 2018

1 reference

Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data

21 January 2018

1 reference

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

21 January 2018

1 reference

Optimization of orbitals for multiconfigurational reference states

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

A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications.

21 January 2018

1 reference

The prediction of molecular equilibrium structures by the standard electronic wave functions

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

21 January 2018

1 reference

Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks

21 January 2018

1 reference

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.25122

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29164639%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

DBLP publication ID

journals/jcc/Bozkaya18

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference