4.7 Article

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

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。
Review Chemistry, Multidisciplinary

Dispersion-Corrected Mean-Field Electronic Structure Methods

Stefan Grimme et al.

CHEMICAL REVIEWS (2016)

Review Chemistry, Multidisciplinary

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Jan Rezac et al.

CHEMICAL REVIEWS (2016)

Article Chemistry, Physical

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Anders S. Christensen et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size

Qianli Ma et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

Dimitrios G. Liakos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

Fabijan Pavosevic et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

Brina Brauer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

Gunnar Schmitz et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Pair natural orbitals in explicitly correlated second-order moller-plesset theory

David P. Tew et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Article Chemistry, Physical

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

Christoph Riplinger et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

An efficient and near linear scaling pair natural orbital based local coupled cluster method

Christoph Riplinger et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Robert Sedlak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

The orbital-specific-virtual local coupled cluster singles and doubles method

Jun Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene

Tomasz Janowski et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Physical

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

Christine Krause et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

Local explicitly correlated second-order Moller-Plesset perturbation theory with pair natural orbitals

David P. Tew et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

Simone Kossmann et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

Toru Shiozaki et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Optimized auxiliary basis sets for explicitly correlated methods

Kazim E. Yousaf et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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)

Article Chemistry, Physical

Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation

Edward F. Valeev

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Variational formulation of perturbative explicitly-correlated coupled-cluster methods

Martin Torheyden et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Alternative formulation of the matrix elements in MP2-R12 theory

S Kedzuch et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)

Article Chemistry, Physical

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

EF Valeev

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Initiation of explicitly correlated Slater-type geminal theory

S Ten-No

CHEMICAL PHYSICS LETTERS (2004)

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)