Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model

Claudio Amovilli; Benedetta Mennucci

doi:10.1021/jp9621991

Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model

The Journal of Physical Chemistry B ◽

10.1021/jp9621991 ◽

1997 ◽

Vol 101 (6) ◽

pp. 1051-1057 ◽

Cited By ~ 157

Author(s):

Claudio Amovilli ◽

Benedetta Mennucci

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Polarizable Continuum Model ◽

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Pauli Repulsion ◽

Polarizable Continuum

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Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model

The Journal of Chemical Physics ◽

10.1063/1.2055180 ◽

2005 ◽

Vol 123 (14) ◽

pp. 144117 ◽

Cited By ~ 33

Author(s):

Luca Frediani ◽

Hans Ågren ◽

Lara Ferrighi ◽

Kenneth Ruud

Keyword(s):

Harmonic Generation ◽

Continuum Model ◽

Second Harmonic ◽

Polarizable Continuum Model ◽

Consistent Field ◽

Self Consistent ◽

Solvated Molecules ◽

Self Consistent Field ◽

Quadratic Response ◽

Polarizable Continuum

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Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations

Journal of Chemical Theory and Computation ◽

10.1021/ct1005906 ◽

2011 ◽

Vol 7 (3) ◽

pp. 610-617 ◽

Cited By ~ 27

Author(s):

Filippo Lipparini ◽

Giovanni Scalmani ◽

Benedetta Mennucci ◽

Michael J. Frisch

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Equations ◽

Consistent Field ◽

Self Consistent ◽

New Strategy ◽

Self Consistent Field ◽

Polarizable Continuum

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Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution

The Journal of Chemical Physics ◽

10.1063/1.1603728 ◽

2003 ◽

Vol 119 (12) ◽

pp. 5818-5827 ◽

Cited By ~ 89

Author(s):

Roberto Cammi ◽

Luca Frediani ◽

Benedetta Mennucci ◽

Kenneth Ruud

Keyword(s):

Excited State ◽

Model Theory ◽

Linear Response ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Polarizable Continuum

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A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation

The Journal of Chemical Physics ◽

10.1063/1.1480871 ◽

2002 ◽

Vol 117 (1) ◽

pp. 13-26 ◽

Cited By ~ 56

Author(s):

Roberto Cammi ◽

Luca Frediani ◽

Benedetta Mennucci ◽

Jacopo Tomasi ◽

Kenneth Ruud ◽

...

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Nonequilibrium Solvation ◽

Polarizable Continuum

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Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model

Journal of Computational Chemistry ◽

10.1002/jcc.20480 ◽

2006 ◽

Vol 27 (15) ◽

pp. 1769-1780 ◽

Cited By ~ 34

Author(s):

Carles Curutchet ◽

Modesto Orozco ◽

F. Javier Luque ◽

Benedetta Mennucci ◽

Jacopo Tomasi

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Polarizable Continuum Model ◽

Quantum Mechanical ◽

Polarizable Continuum

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Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model

Journal of Computational Chemistry ◽

10.1002/jcc.20248 ◽

2005 ◽

Vol 26 (11) ◽

pp. 1096-1105 ◽

Cited By ~ 15

Author(s):

Caterina Benzi ◽

Maurizio Cossi ◽

Roberto Improta ◽

Vincenzo Barone

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Polarizable Continuum Model ◽

Polarizable Continuum

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Toward Accurate Solvation Free Energy Calculation with the Reference Interaction Site Model Self-Consistent Field: Introduction of a New Bridge Function

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00314 ◽

2018 ◽

Vol 14 (6) ◽

pp. 3272-3278 ◽

Cited By ~ 8

Author(s):

D. Yokogawa

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Interaction Site ◽

Bridge Function ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Self-Consistent Field Calculation of the Nuclear Boundary Diffuseness

Physical Review ◽

10.1103/physrev.102.455 ◽

1956 ◽

Vol 102 (2) ◽

pp. 455-457 ◽

Cited By ~ 4

Author(s):

James D. Talman

Keyword(s):

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A numerical Hartree self-consistent field calculation of an autoionization resonance parameters for a doubly excited 2s 2 , 3s 2 , and 4s 2 states of He atom with a complex absorbing potential

Chinese Physics B ◽

10.1088/1674-1056/26/8/083101 ◽

2017 ◽

Vol 26 (8) ◽

pp. 083101

Author(s):

Tsogbayar Tsednee ◽

Danny L Yeager

Keyword(s):

Field Calculation ◽

Resonance Parameters ◽

Consistent Field ◽

Doubly Excited ◽

Self Consistent ◽

Self Consistent Field ◽

He Atom

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Numerical relativistic self-consistent field calculation of electron density and 〈r−3〉 for a number of electron configurations of iron and tin. Application to tin Mössbauer spectroscopy

The Journal of Chemical Physics ◽

10.1063/1.431324 ◽

1975 ◽

Vol 63 (12) ◽

pp. 5256-5262 ◽

Cited By ~ 26

Author(s):

J. L. K. F. de Vries ◽

J. M. Trooster ◽

P. Ros

Keyword(s):

Mössbauer Spectroscopy ◽

Electron Density ◽

Mossbauer Spectroscopy ◽

Field Calculation ◽

Mößbauer Spectroscopy ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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