scholarly journals Analytic gradients for natural orbital functional theory

2017 ◽  
Vol 146 (1) ◽  
pp. 014102 ◽  
Author(s):  
Ion Mitxelena ◽  
Mario Piris
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
Natural Orbital Functional Theory

Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory

2005 ◽  
Vol 123 (21) ◽  
pp. 214102 ◽  
Author(s):  
P. Leiva ◽  
M. Piris
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
New Approach ◽  
Natural Orbital Functional Theory

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

ChemPhysChem ◽  
2011 ◽  
Vol 12 (9) ◽  
pp. 1673-1676 ◽  
Author(s):  
Xabier Lopez ◽  
Mario Piris ◽  
Jon M. Matxain ◽  
Fernando Ruipérez ◽  
Jesus M. Ugalde
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
Natural Orbital Functional Theory

Homolytic molecular dissociation in natural orbital functional theory

2011 ◽  
Vol 13 (45) ◽  
pp. 20129 ◽  
Author(s):  
J. M. Matxain ◽  
M. Piris ◽  
F. Ruipérez ◽  
X. Lopez ◽  
J. M. Ugalde
Keyword(s):  
Natural Orbital ◽  
Molecular Dissociation ◽  
Functional Theory ◽  
Natural Orbital Functional Theory

N-representability and variational stability in natural orbital functional theory

2003 ◽  
Vol 118 (24) ◽  
pp. 10835-10846 ◽  
Author(s):  
John M. Herbert ◽  
John E. Harriman
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
Variational Stability ◽  
Natural Orbital Functional Theory

The intrapair electron correlation in natural orbital functional theory

2013 ◽  
Vol 139 (23) ◽  
pp. 234109 ◽  
Author(s):  
M. Piris ◽  
J. M. Matxain ◽  
X. Lopez
Keyword(s):  
Electron Correlation ◽  
Natural Orbital ◽  
Functional Theory ◽  
Natural Orbital Functional Theory

scholarly journals Communications: Accurate description of atoms and molecules by natural orbital functional theory

2010 ◽  
Vol 132 (3) ◽  
pp. 031103 ◽  
Author(s):  
M. Piris ◽  
J. M. Matxain ◽  
X. Lopez ◽  
J. M. Ugalde
Keyword(s):  
Accurate Description ◽  
Natural Orbital ◽  
Functional Theory ◽  
Atoms And Molecules ◽  
Natural Orbital Functional Theory

scholarly journals Analytic gradients for spin multiplets in natural orbital functional theory

2020 ◽  
Vol 153 (4) ◽  
pp. 044101 ◽  
Author(s):  
Ion Mitxelena ◽  
Mario Piris
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
Natural Orbital Functional Theory
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