Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications (Q31108185)

28 June 2017

title

Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications (English)

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28 June 2017

Tobias Schwabe

2

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Frank Neese

object named as

Frank Neese

series ordinal

1

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author name string

Stefan Grimme

series ordinal

3

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28 June 2017

language of work or name

English

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publication date

1 March 2007

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Journal of Chemical Physics

28 June 2017

published in

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volume

126

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issue

12

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page(s)

124115

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Self-Consistent Equations Including Exchange and Correlation Effects

28 June 2017

cites work

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

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Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

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How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

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Semiempirical hybrid density functional with perturbative second-order correlation

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21 January 2018

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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

21 January 2018

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Generalized Gradient Approximation Made Simple

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Low-temperature crystallization of orthorhombic ferrocene: structure analysis at 98 K

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RI-MP2: first derivatives and global consistency

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Electronic Structure of 3d [M(H2O)6]3+Ions from ScIIIto FeIII: A Quantum Mechanical Study Based on DFT Computations and Natural Bond Orbital Analyses

21 January 2018

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Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies

21 January 2018

1 reference

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

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Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

21 January 2018

1 reference

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

21 January 2018

1 reference

Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities

21 January 2018

1 reference

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

21 January 2018

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Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.2712433

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28 June 2017

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