Second-Order Møller−Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach

Roberto Cammi; Benedetta Mennucci; Jacopo Tomasi

doi:10.1021/jp991564w

Second-Order Møller−Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach

The Journal of Physical Chemistry A ◽

10.1021/jp991564w ◽

1999 ◽

Vol 103 (45) ◽

pp. 9100-9108 ◽

Cited By ~ 171

Author(s):

Roberto Cammi ◽

Benedetta Mennucci ◽

Jacopo Tomasi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Analytical Derivatives ◽

Moller Plesset ◽

Polarizable Continuum

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Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation

The Journal of Chemical Physics ◽

10.1063/1.3649947 ◽

2011 ◽

Vol 135 (14) ◽

pp. 144107 ◽

Cited By ~ 9

Author(s):

Dejun Si ◽

Hui Li

Keyword(s):

Perturbation Theory ◽

Model Calculation ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Moller Plesset ◽

Polarizable Continuum ◽

Plesset Perturbation Theory

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Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.4714601 ◽

2012 ◽

Vol 136 (20) ◽

pp. 204112 ◽

Cited By ~ 39

Author(s):

Takeshi Nagata ◽

Dmitri G. Fedorov ◽

Hui Li ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Moller Plesset ◽

Polarizable Continuum ◽

Plesset Perturbation Theory

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On analytical derivatives for geometry optimization in the polarizable continuum model

Journal of Mathematical Chemistry ◽

10.1007/s10910-011-9865-9 ◽

2011 ◽

Vol 49 (9) ◽

pp. 1928-1936 ◽

Cited By ~ 2

Author(s):

Helmut Harbrecht

Keyword(s):

Continuum Model ◽

Geometry Optimization ◽

Polarizable Continuum Model ◽

Analytical Derivatives ◽

Polarizable Continuum

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Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model

The Journal of Chemical Physics ◽

10.1063/1.471208 ◽

1996 ◽

Vol 104 (12) ◽

pp. 4611-4620 ◽

Cited By ~ 112

Author(s):

Roberto Cammi ◽

Maurizio Cossi ◽

Jacopo Tomasi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Static Polarizability ◽

Hartree Fock ◽

Analytical Derivatives ◽

Polarizable Continuum

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Recent Advances in the Coupled-Cluster Analytical Derivatives Theory for Molecules in Solution Described With the Polarizable Continuum Model (PCM)

Advances in Quantum Chemistry Volume 64 - Advances in Quantum Chemistry ◽

10.1016/b978-0-12-396498-4.00001-6 ◽

2012 ◽

pp. 1-29 ◽

Cited By ~ 4

Author(s):

Roberto Cammi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Cluster ◽

Recent Advances ◽

Analytical Derivatives ◽

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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Use of molecular symmetry in the computation of solvation energies and their analytical derivatives by the polarizable continuum model

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00036-6 ◽

1999 ◽

Vol 301 (3-4) ◽

pp. 263-269 ◽

Cited By ~ 13

Author(s):

Giovanni Scalmani ◽

Vincenzo Barone

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Molecular Symmetry ◽

Solvation Energies ◽

Analytical Derivatives ◽

Polarizable Continuum

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The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.02.034 ◽

2014 ◽

Vol 1040-1041 ◽

pp. 54-60 ◽

Cited By ~ 6

Author(s):

Janus J. Eriksen ◽

Lukasz M. Solanko ◽

Lina J. Nåbo ◽

Daniel Wüstner ◽

Stephan P.A. Sauer ◽

...

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Polarization Propagator ◽

Polarizable Continuum

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Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene

Theoretical Chemistry Accounts ◽

10.1007/s00214-003-0521-8 ◽

2004 ◽

Vol 111 (2-6) ◽

pp. 66-77 ◽

Cited By ~ 8

Author(s):

Roberto Cammi ◽

Benedetta Mennucci ◽

Christian Pomelli ◽

Chiara Cappelli ◽

Stefano Corni ◽

...

Keyword(s):

Solvent Effects ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Second Derivatives ◽

Electrophilic Bromination ◽

Polarizable Continuum

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Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

The Journal of Chemical Physics ◽

10.1063/1.466842 ◽

1994 ◽

Vol 100 (10) ◽

pp. 7495-7502 ◽

Cited By ~ 86

Author(s):

R. Cammi ◽

J. Tomasi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Hartree Fock ◽

Analytical Derivatives ◽

Polarizable Continuum

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