(Q43759791)

26 November 2017

title

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations (English)

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26 November 2017

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Yihan Shao

3

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Martin Head-Gordon

series ordinal

5

object named as

Martin Head-Gordon

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26 November 2017

Ryan P Steele

1

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26 November 2017

Robert A DiStasio

series ordinal

2

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26 November 2017

Jing Kong

series ordinal

4

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26 November 2017

language of work or name

English

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publication date

1 August 2006

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Journal of Chemical Physics

26 November 2017

published in

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26 November 2017

volume

125

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26 November 2017

issue

7

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26 November 2017

page(s)

074108

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On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level

26 November 2017

cites work

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Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

21 January 2018

1 reference

A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

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

21 January 2018

1 reference

Auxiliary basis expansions for large-scale electronic structure calculations

21 January 2018

1 reference

Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions

21 January 2018

1 reference

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

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction. Convergence with size and composition of the secondary basis

21 January 2018

1 reference

Advances in methods and algorithms in a modern quantum chemistry program package.

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

Convergence acceleration of iterative sequences. the case of scf iteration

21 January 2018

1 reference

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

21 January 2018

1 reference

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

21 January 2018

1 reference

Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers

21 January 2018

1 reference

RI-MP2: first derivatives and global consistency

21 January 2018

1 reference

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

21 January 2018

1 reference

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

21 January 2018

1 reference

Linear scaling computation of the Fock matrix

21 January 2018

1 reference

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

21 January 2018

1 reference

Basis-set convergence in correlated calculations on Ne, N2, and H2O

21 January 2018

1 reference

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

21 January 2018

1 reference

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

21 January 2018

1 reference

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2234371

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26 November 2017

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