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。Convergence acceleration for the multilevel Hartree-Fock model
Ida-Marie Hoyvik
MOLECULAR PHYSICS (2020)
Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbitals
Sarai Dery Folkestad et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
Sarai D. Folkestad et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
An efficient algorithm for Cholesky decomposition of electron repulsion integrals
Sarai D. Folkestad et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
Tommaso Giovannini et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach
David Mester et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
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)
Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets
Daniel Kannar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx)
Pablo Baudin et al.
JOURNAL OF CHEMICAL 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)
Density-Based Multilevel Hartree-Fock Model
Sandra Saether et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory
Ashutosh Kumar et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)
Pablo Baudin et al.
MOLECULAR PHYSICS (2017)
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)
The multilevel CC3 coupled cluster model
Rolf H. Myhre et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory
Rolf H. Myhre et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Multi-level coupled cluster theory
Rolf H. Myhre et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
Daniel Kannar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
Benjamin Helmich 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)
Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals
A. Eugene DePrince et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian
A. Eugene DePrince et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
The extended CC2 model ECC2
Rolf Heilemann Myhre et al.
MOLECULAR PHYSICS (2013)
The orbital-specific-virtual local coupled cluster singles and doubles method
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Polarizable continuum model
Benedetta Mennucci
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques
Zoltan Rolik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
Alfredo M. J. Sanchez de Meras et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
Arie Landau et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A multistate local coupled cluster CC2 response method based on the Laplace transform
Danylo Kats 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)
Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane
Andrew G. Taube et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Method specific Cholesky decomposition: Coulomb and exchange energies
Linus Boman et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Correlation regions within a localized molecular orbital approach
Ricardo A. Mata et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Fast noniterative orbital localization for large molecules
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Coupled-cluster with active space selected higher amplitudes:: Performance of seminatural orbitals for ground and excited state calculations
Andreas Koehn et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Local CC2 electronic excitation energies for large molecules with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Reduced scaling in electronic structure calculations using Cholesky decompositions
H Koch et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Natural transition orbitals
RL Martin
JOURNAL OF CHEMICAL PHYSICS (2003)
Local treatment of electron excitations in the EOM-CCSD method
T Korona et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A general state-selective multireference coupled-cluster algorithm
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Low-order scaling local electron correlation methods.: IV.: Linear scaling local coupled-cluster (LCCSD)
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
C Hättig et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
