natural orbital functional theory
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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

scholarly journals Phase dilemma in natural orbital functional theory from the N-representability perspective

2018 ◽  
Vol 91 (6) ◽  
Author(s):  
Ion Mitxelena ◽  
Mauricio Rodriguez-Mayorga ◽  
Mario Piris
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
Natural Orbital Functional Theory

scholarly journals Analytic second-order energy derivatives in natural orbital functional theory

2018 ◽  
Vol 56 (5) ◽  
pp. 1445-1455 ◽  
Author(s):  
Ion Mitxelena ◽  
Mario Piris
Keyword(s):  
Second Order ◽  
Natural Orbital ◽  
Functional Theory ◽  
Energy Derivatives ◽  
Order Energy ◽  
Natural Orbital Functional Theory

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

scholarly journals Molecular electric moments calculated by using natural orbital functional theory

2016 ◽  
Vol 144 (20) ◽  
pp. 204108 ◽  
Author(s):  
Ion Mitxelena ◽  
Mario Piris
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
Natural Orbital Functional Theory

Interacting pairs in natural orbital functional theory

2014 ◽  
Vol 141 (4) ◽  
pp. 044107 ◽  
Author(s):  
M. Piris
Keyword(s):  
Natural Orbital ◽  
Functional Theory ◽  
Natural Orbital Functional Theory
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