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 ◽

Author(s):

Roberto Cammi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Coupled Cluster ◽

Recent Advances ◽

Analytical Derivatives ◽

Polarizable Continuum

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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 ◽

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 ◽

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 ◽

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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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 ◽

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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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 ◽

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 ◽

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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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 ◽

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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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 ◽

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 ◽

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 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 ◽

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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