Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation

Marco Caricato; Giovanni Scalmani; Gary W. Trucks; Michael J. Frisch

doi:10.1021/jz1007593

Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation

The Journal of Physical Chemistry Letters ◽

10.1021/jz1007593 ◽

2010 ◽

Vol 1 (15) ◽

pp. 2369-2373 ◽

Cited By ~ 36

Author(s):

Marco Caricato ◽

Giovanni Scalmani ◽

Gary W. Trucks ◽

Michael J. Frisch

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Cluster ◽

Cluster Calculations ◽

Polarizable Continuum ◽

Coupled Cluster Calculations

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On the Importance of the Orbital Relaxation in Ground-State Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation

Journal of Chemical Theory and Computation ◽

10.1021/ct2006677 ◽

2011 ◽

Vol 7 (12) ◽

pp. 4012-4018 ◽

Cited By ~ 8

Author(s):

Marco Caricato ◽

Giovanni Scalmani

Keyword(s):

Ground State ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Cluster ◽

Cluster Calculations ◽

Orbital Relaxation ◽

Polarizable Continuum ◽

Coupled Cluster Calculations

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Coupled cluster theory with the polarizable continuum model of solvation

International Journal of Quantum Chemistry ◽

10.1002/qua.25710 ◽

2018 ◽

Vol 119 (1) ◽

pp. e25710 ◽

Cited By ~ 5

Author(s):

Marco Caricato

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Polarizable Continuum

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On Two Recent Developments in the Description of Molecular Properties in Solution by Using the Polarizable Continuum Model (PCM): The Coupled-Cluster Theory and the Molecules at Extreme Pressures

Practical Aspects of Computational Chemistry II ◽

10.1007/978-94-007-0923-2_1 ◽

2012 ◽

pp. 1-17 ◽

Cited By ~ 1

Author(s):

R. Cammi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Molecular Properties ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Recent Developments ◽

Polarizable Continuum

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Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

The Journal of Chemical Physics ◽

10.1063/1.5021781 ◽

2018 ◽

Vol 148 (13) ◽

pp. 134113 ◽

Cited By ~ 6

Author(s):

Marco Caricato

Keyword(s):

Linear Response ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

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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Brueckner doubles coupled cluster method with the polarizable continuum model of solvation

The Journal of Chemical Physics ◽

10.1063/1.3604560 ◽

2011 ◽

Vol 134 (24) ◽

pp. 244113 ◽

Cited By ~ 19

Author(s):

Marco Caricato ◽

Giovanni Scalmani ◽

Michael J. Frisch

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Polarizable Continuum

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Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution

International Journal of Quantum Chemistry ◽

10.1002/qua.23271 ◽

2012 ◽

Vol 112 (13) ◽

pp. 2547-2560 ◽

Cited By ~ 26

Author(s):

R. Cammi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Cluster ◽

Response Theory ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Polarizable Continuum

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Coupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled-cluster method

International Journal of Quantum Chemistry ◽

10.1002/qua.22884 ◽

2010 ◽

Vol 110 (15) ◽

pp. 3040-3052 ◽

Cited By ~ 34

Author(s):

R. Cammi

Keyword(s):

Excited States ◽

Continuum Model ◽

Equation Of Motion ◽

Polarizable Continuum Model ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Polarizable Continuum ◽

Analytical Gradients

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Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 2

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Henry's Law Constants for 2-Azidoethanamine Hypergols: Estimates From a Density Functional Theory/Polarizable Continuum Model

10.21236/ada500662 ◽

2009 ◽

Cited By ~ 2

Author(s):

Michael J. McQuaid

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Henry's Law ◽

Functional Theory ◽

Henry’S Law ◽

Henry’S Law Constants ◽

Henry's Law Constants ◽

Polarizable Continuum

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