Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory
出版年份 2013 全文链接
标题
Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 18, Pages 184103
出版商
AIP Publishing
发表日期
2013-05-10
DOI
10.1063/1.4803662
参考文献
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。- Assessment of Orbital-Optimized Third-Order Møller–Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics
- (2013) Emine Soydaş et al. Journal of Chemical Theory and Computation
- Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)Λ: Preliminary application
- (2012) Uğur Bozkaya et al. JOURNAL OF CHEMICAL PHYSICS
- The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO–NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions
- (2012) Uğur Bozkaya et al. JOURNAL OF CHEMICAL PHYSICS
- Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method
- (2012) Westin Kurlancheek et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-component-scaled electron correlation methods
- (2012) Stefan Grimme et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems
- (2011) Uğur Bozkaya JOURNAL OF CHEMICAL PHYSICS
- Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
- (2011) Uğur Bozkaya et al. JOURNAL OF CHEMICAL PHYSICS
- Psi4: an open-source ab initio electronic structure program
- (2011) Justin M. Turney et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2
- (2010) Uğur Bozkaya et al. JOURNAL OF CHEMICAL PHYSICS
- Optimized virtual orbital space (OVOS) in coupled-cluster calculations
- (2010) Ludwik Adamowicz† MOLECULAR PHYSICS
- Symmetry breaking in the cyclic C3C2H radical
- (2010) Benjamin Mintz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
- (2009) Frank Neese et al. Journal of Chemical Theory and Computation
- Infrared spectra, structure and bonding in the LiO2, LiO2Li, LiO and Li2O molecules in solid neon
- (2009) Xuefeng Wang et al. MOLECULAR PHYSICS
- Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory
- (2009) Westin Kurlancheek et al. MOLECULAR 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 MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search