Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions
出版年份 2017 全文链接
标题
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 19, Pages 194102
出版商
AIP Publishing
发表日期
2017-05-16
DOI
10.1063/1.4983277
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- (2017) Thomas Kjærgaard JOURNAL OF CHEMICAL PHYSICS
- Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory
- (2017) Ashutosh Kumar et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
- (2016) Achintya Kumar Dutta et al. JOURNAL OF CHEMICAL PHYSICS
- LoFEx — A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory
- (2016) Pablo Baudin et al. JOURNAL OF CHEMICAL PHYSICS
- Towards a pair natural orbital coupled cluster method for excited states
- (2016) Achintya Kumar Dutta et al. JOURNAL OF CHEMICAL PHYSICS
- Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
- (2016) Daniel R. Nascimento et al. Journal of Chemical Theory and Computation
- Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets
- (2016) Dániel Kánnár et al. Journal of Chemical Theory and Computation
- An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach
- (2016) Péter R. Nagy et al. Journal of Chemical Theory and Computation
- Linear-scaling implementation of the direct random-phase approximation
- (2015) Mihály Kállay JOURNAL OF CHEMICAL PHYSICS
- 0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
- (2015) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states
- (2014) Katrin Ledermüller et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition
- (2014) Pablo Baudin et al. JOURNAL OF CHEMICAL PHYSICS
- A systematic way for the cost reduction of density fitting methods
- (2014) Mihály Kállay JOURNAL OF CHEMICAL PHYSICS
- Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
- (2014) Dániel Kánnár et al. Journal of Chemical Theory and Computation
- 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
- (2014) Benjamin Helmich et al. Computational and Theoretical Chemistry
- Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states
- (2013) Katrin Ledermüller et al. JOURNAL OF CHEMICAL PHYSICS
- A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
- (2013) Benjamin Helmich et al. JOURNAL OF CHEMICAL PHYSICS
- Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2
- (2013) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient linear-scaling CCSD(T) method based on local natural orbitals
- (2013) Zoltán Rolik et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time
- (2013) Edward G. Hohenstein et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
- (2013) Michael Wormit et al. MOLECULAR PHYSICS
- Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions
- (2012) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor hypercontraction. II. Least-squares renormalization
- (2012) Robert M. Parrish et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory
- (2012) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals
- (2012) A. Eugene DePrince et al. Journal of Chemical Theory and Computation
- Ab initio study of the solvent H-bonding effect on ESIPT reaction and electronic transitions of 3-hydroxychromone derivatives
- (2012) Cyril A. Kenfack et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data
- (2012) Nina O. C. Winter et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques
- (2011) Zoltán Rolik et al. JOURNAL OF CHEMICAL PHYSICS
- Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs
- (2011) Nina O. C. Winter et al. JOURNAL OF CHEMICAL PHYSICS
- Local pair natural orbitals for excited states
- (2011) Benjamin Helmich et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled-cluster theory and its equation-of-motion extensions
- (2011) Rodney J. Bartlett Wiley Interdisciplinary Reviews-Computational Molecular Science
- Excited state coupled cluster methods
- (2011) Kristian Sneskov et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Calculation of properties with the coupled-cluster method
- (2010) Hendrik J. Monkhorst INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties
- (2010) Katrin Freundorfer et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
- (2010) Lars Goerigk et al. JOURNAL OF CHEMICAL PHYSICS
- Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
- (2010) Arie Landau et al. JOURNAL OF CHEMICAL PHYSICS
- On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
- (2010) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2
- (2010) Mario R. Silva-Junior et al. MOLECULAR PHYSICS
- A multistate local coupled cluster CC2 response method based on the Laplace transform
- (2009) Danylo Kats et al. JOURNAL OF CHEMICAL PHYSICS
- Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
- (2009) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
- (2009) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane
- (2008) Andrew G. Taube et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
- (2008) Marko Schreiber et al. JOURNAL OF CHEMICAL PHYSICS
- AM1, PM3, and PM5 calculations of the absorption maxima of basic organic dyes
- (2008) Azuma Matsuura et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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