Analytical energy gradients for local second-order Møller-Plesset perturbation theory using intrinsic bond orbitals
Published 2018 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Analytical energy gradients for local second-order Møller-Plesset perturbation theory using intrinsic bond orbitals
Authors
Keywords
-
Journal
MOLECULAR PHYSICS
Volume -, Issue -, Pages 1-12
Publisher
Informa UK Limited
Online
2018-10-26
DOI
10.1080/00268976.2018.1537529
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12
- (2018) Werner Győrffy et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)
- (2018) Peter Pinski et al. JOURNAL OF CHEMICAL PHYSICS
- 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)]
- (2018) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory
- (2017) Werner Győrffy et al. JOURNAL OF CHEMICAL PHYSICS
- Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)
- (2017) Qianli Ma et al. Journal of Chemical Theory and Computation
- Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
- (2017) Qianli Ma et al. Journal of Chemical Theory and Computation
- Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
- (2017) Max Schwilk et al. Journal of Chemical Theory and Computation
- The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient
- (2016) Dmytro Bykov et al. JOURNAL OF CHEMICAL PHYSICS
- SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
- (2016) Fabijan Pavošević et al. JOURNAL OF CHEMICAL PHYSICS
- Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
- (2016) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
- (2015) Hans-Joachim Werner 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
- Near Equivalence of Intrinsic Atomic Orbitals and Quasiatomic Orbitals
- (2014) Tomasz Janowski Journal of Chemical Theory and Computation
- A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions
- (2013) Aaron C. West et al. JOURNAL OF CHEMICAL PHYSICS
- Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies
- (2013) Joachim Friedrich et al. Journal of Chemical Theory and Computation
- Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- (2013) Gerald Knizia Journal of Chemical Theory and Computation
- Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme
- (2012) Kasper Kristensen et al. JOURNAL OF CHEMICAL PHYSICS
- NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals
- (2012) Stefan Loibl et al. JOURNAL OF CHEMICAL PHYSICS
- Molpro: a general-purpose quantum chemistry program package
- (2011) Hans-Joachim Werner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
- Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study
- (2010) Robert Huenerbein et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A multistate local coupled cluster CC2 response method based on the Laplace transform
- (2009) Danylo Kats et al. JOURNAL OF CHEMICAL PHYSICS
- An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory
- (2008) Sabine Schweizer et al. JOURNAL OF CHEMICAL PHYSICS
- Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach
- (2008) Weijie Hua et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations
- (2008) Nicholas J. Russ et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now