Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
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Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.Doubly hybrid density functionals that correctly describe both density and energy for atoms.
P2860
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
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2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年学术文章
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name
Analytic derivatives for the X ...... mplementation, and assessment.
@en
Analytic derivatives for the X ...... mplementation, and assessment.
@nl
type
label
Analytic derivatives for the X ...... mplementation, and assessment.
@en
Analytic derivatives for the X ...... mplementation, and assessment.
@nl
prefLabel
Analytic derivatives for the X ...... mplementation, and assessment.
@en
Analytic derivatives for the X ...... mplementation, and assessment.
@nl
P2860
P356
P1476
Analytic derivatives for the X ...... implementation, and assessment
@en
P2093
Igor Ying Zhang
P2860
P304
P356
10.1002/JCC.23312
P577
2013-05-16T00:00:00Z