标题
The one-electron picture in the Piris natural orbital functional 5 (PNOF5)
作者
关键词
Molecular orbitals, Orbital energies, One-particle reduced-density matrix, Natural orbital functional, PNOF5
出版物
THEORETICAL CHEMISTRY ACCOUNTS
Volume 132, Issue 2, Pages -
出版商
Springer Nature
发表日期
2013-01-07
DOI
10.1007/s00214-012-1298-4
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。- sp3 Hybrid orbitals and ionization energies of methane from PNOF5
- (2012) Jon M. Matxain et al. CHEMICAL PHYSICS LETTERS
- The Nature of Chemical Bonds from PNOF5 Calculations
- (2012) Jon M. Matxain et al. CHEMPHYSCHEM
- A natural orbital functional based on an explicit approach of the two-electron cumulant
- (2012) M. Piris INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene
- (2012) Andrew M. Sand et al. JOURNAL OF CHEMICAL PHYSICS
- The extended Koopmans’ theorem: Vertical ionization potentials from natural orbital functional theory
- (2012) Mario Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecules
- (2012) Xabier Lopez et al. Journal of Chemical Theory and Computation
- Two-Electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics
- (2011) David A. Mazziotti CHEMICAL REVIEWS
- Classical Valence Bond Approach by Modern Methods
- (2011) Wei Wu et al. CHEMICAL REVIEWS
- A natural orbital functional for multiconfigurational states
- (2011) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Generalized Hartree–Fock Description of Molecular Dissociation
- (2011) Carlos A. Jiménez-Hoyos et al. Journal of Chemical Theory and Computation
- Homolytic molecular dissociation in natural orbital functional theory
- (2011) J. M. Matxain et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A generalization of the hartree-fock one-particle potential
- (2010) Orville W. Day et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Communication: The role of the positivity N-representability conditions in natural orbital functional theory
- (2010) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Communications: Accurate description of atoms and molecules by natural orbital functional theory
- (2010) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Spin conserving natural orbital functional theory
- (2009) M. Piris et al. JOURNAL OF CHEMICAL PHYSICS
- Iterative diagonalization for orbital optimization in natural orbital functional theory
- (2009) M. Piris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Parametrization of the Two-Electron Reduced Density Matrix for its Direct Calculation without the Many-Electron Wave Function
- (2008) David A. Mazziotti PHYSICAL REVIEW LETTERS
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