☆ 4.7 Article

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

JOURNAL OF CHEMICAL PHYSICS (2009)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

The geminal basis in explicitly correlated wave functions

Sebastian Hoefener et al.

CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

Kazim E. Yousaf et al.

CHEMICAL PHYSICS LETTERS (2009)

添加到收藏夹

Article Chemistry, Physical

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Simplified CCSD(T)-F12 methods: Theory and benchmarks

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements

J. Grant Hill et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

添加到收藏夹

Article Chemistry, Physical

Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

Florian A. Bischoff et al.

MOLECULAR PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

New benchmarks for the second-order correlation energies of Ne and Ar through the finite element MP2 method

Jesus R. Flores

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)

添加到收藏夹

Article Chemistry, Physical

The CCSD(T) complete basis set limit for Ne revisited

Ericka C. Barnes et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Optimized auxiliary basis sets for explicitly correlated methods

Kazim E. Yousaf et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Explicitly correlated RMP2 for high-spin open-shell reference states

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Review Chemistry, Physical

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

David Feller et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals:: The CCSD(T)(R12)over-bar model

Edward F. Valeev et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Review Chemistry, Physical

Quantitative quantum chemistry

Trygve Helgaker et al.

MOLECULAR PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

Oliver Marchetti et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Accurate extrapolation of electron correlation energies from small basis sets

Dirk Bakowies

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene

Daisuke Yamaki et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Extrapolation of electron correlation energies to finite and complete basis set targets

Dirk Bakowies

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Extrapolating to the one-electron basis-set limit in electronic structure calculations

A. J. C. Varandas

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

General orbital invariant MP2-F12 theory

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets

David P. Tew et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

Paolo Barletta et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory

Miriam Heckert et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Review Chemistry, Physical

R12 methods in explicitly correlated molecular electronic structure theory

Wim Klopper et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2006)

添加到收藏夹

Review Chemistry, Physical

The correlation consistent composite approach (ccCA):: An alternative to the Gaussian-n methods

NJ DeYonker et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2

NB Balabanov et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

添加到收藏夹

Article Chemistry, Physical

A hierarchical family of three-dimensional potential energy surfaces for He-CO

KA Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

New correlation factors for explicitly correlated electronic wave functions

DP Tew et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Coupled-cluster theory with simplified linear-r12 corrections:: The CCSD(R12) model -: art. no. 084107

H Fliegl et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Analysis of the errors in explicitly correlated electronic structure theory

AJ May et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr

C Hattig

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work

DW Schwenke

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Improving on the resolution of the identity in linear R12 ab initio theories

EF Valeev

CHEMICAL PHYSICS LETTERS (2004)

添加到收藏夹

Article Chemistry, Physical

HEAT:: High accuracy extrapolated ab initio thermochemistry

A Tajti et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Physical

Initiation of explicitly correlated Slater-type geminal theory

S Ten-No

CHEMICAL PHYSICS LETTERS (2004)

添加到收藏夹

Article Chemistry, Physical

Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory

S Ten-no et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

Density fitting in second-order linear-r12 Moller-Plesset perturbation theory

FR Manby

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited

KA Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets

W Klopper et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

TH Dunning et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Review Chemistry, Physical

Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques

W Klopper

MOLECULAR PHYSICS (2001)

添加到收藏夹

Article Chemistry, Physical

Basis set convergence of correlated calculations on He, H2, and He2

JS Lee et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.