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。Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
Qianli Ma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
Achintya Kumar Dutta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Lower scaling approximation to EOM-CCSD: A critical assessment of the ionization problem
Achintya Kumar Dutta et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Yang Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
The PNO-MP2 gradient and its application to molecular geometry optimisations
Marius S. Frank et al.
MOLECULAR PHYSICS (2017)
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions
David Mester et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models
Ida-Marie Hoyvik et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Masaaki Saitow et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Accuracy of Explicitly Correlated Local PNO-CCSD(T)
Gunnar Schmitz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)
Qianli Ma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
Max Schwilk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Natural transition orbitals for the calculation of correlation and excitation energies
Sebastian Hoefener et al.
CHEMICAL PHYSICS LETTERS (2017)
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
Achintya Kumar Dutta et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
LoFEx - A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory
Pablo Baudin et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Towards a pair natural orbital coupled cluster method for excited states
Achintya Kumar Dutta et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
Yang Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
Dipayan Datta et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials
Gero Waelz et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
Gunnar Schmitz et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals
Hans-Joachim Werner
JOURNAL OF CHEMICAL PHYSICS (2016)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit
Ryan M. Richard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems
Wei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Communication: Improved pair approximations in local coupled-cluster methods
Max Schwilk et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
Peter Pinski et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
EOMIP-CCSD(2)*: An Efficient Method for the Calculation of Ionization Potentials
Achintya Kumar Dutta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method
Ondrej Demel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
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)
Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
Andreas Dreuw et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)
Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states
Katrin Ledermueller et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple
Fabijan Pavosevic et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
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)
A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules
Benjamin Helmich et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)
Pair natural orbitals in explicitly correlated second-order moller-plesset theory
David P. Tew et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
Benjamin Helmich et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation
Achintya Kumar Dutta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry
Joseph Vincent Ortiz
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Moller-Plesset perturbation theory
Ida-Marie Hoyvik et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
The orbital-specific-virtual local coupled cluster singles and doubles method
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
An overlap fitted chain of spheres exchange method
Robert Izsak et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
An incremental correlation approach to excited state energies based on natural transition/localized orbitals
Ricardo A. Mata et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A general-order local coupled-cluster method based on the cluster-in-molecule approach
Zoltan Rolik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Tensor factorizations of local second-order Moller-Plesset theory
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Local pair natural orbitals for excited states
Benjamin Helmich et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Andreas Hansen et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations
Kasper Kristensen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Green's function methods for calculating ionization potentials, electron affinities, and excitation energies
David Danovich
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Ionization energies of water from PNO-CI calculations
Wilfried Meyer
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
Arie Landau et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
Masato Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Local correlation calculations using standard and renormalized coupled-cluster approaches
Wei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
Joachim Friedrich et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Local CC2 electronic excitation energies for large molecules with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The importance of three-body terms in the fragment molecular orbital method
DG Fedorov et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Asymmetric tandem organic photovoltaic cells with hybrid planar-mixed molecular heterojunctions
JG Xue et al.
APPLIED PHYSICS LETTERS (2004)
The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities
T Korona et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Local treatment of electron excitations in the EOM-CCSD method
T Korona et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
M Schutz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
TD Crawford et al.
CHEMICAL PHYSICS LETTERS (2002)
Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results
AB Trofimov et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Linear scaling local correlation approach for solving the coupled cluster equations of large systems
SH Li et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Low-order scaling local electron correlation methods.: IV.: Linear scaling local coupled-cluster (LCCSD)
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Low-order scaling local electron correlation methods.: III.: Linear scaling local perturbative triples correction (T)
M Schütz
JOURNAL OF CHEMICAL PHYSICS (2000)
Local perturbative triples correction (T) with linear cost scaling
M Schütz et al.
CHEMICAL PHYSICS LETTERS (2000)
分享论文
