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

Roberto Cammi; Luca Frediani; Benedetta Mennucci; Jacopo Tomasi; Kenneth Ruud; Kurt V. Mikkelsen

doi:10.1063/1.1480871

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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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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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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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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The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

Molecular Physics ◽

10.1080/00268970010000999 ◽

2000 ◽

Vol 98 (23) ◽

pp. 1981-1990 ◽

Cited By ~ 1

Author(s):

Martin Grayson, Stephan P. A. Sauer

Keyword(s):

Second Order ◽

Karplus Equation ◽

Polarization Propagator ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction.

Computers & Chemistry ◽

10.1016/s0097-8485(99)00086-8 ◽

2000 ◽

Vol 24 (3-4) ◽

pp. 295-301 ◽

Cited By ~ 13

Author(s):

Michael S Lee ◽

Martin Head-Gordon

Keyword(s):

Atomic Orbital ◽

Second Order ◽

Order Correction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Complete Active Space Self-Consistent Field Second-Order Perturbation Theory (CASPT2)

IUPAC Standards Online ◽

10.1515/iupac.71.0257 ◽

2016 ◽

Author(s):

Vladimir I. Minkin

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Complete Active Space Self-Consistent Field Second-Order Perturbation Theory (CASPT2)

IUPAC Standards Online ◽

10.1515/iupac.79.0118 ◽

2016 ◽

Author(s):

S. E. Braslavsky

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Second-Order Self-Consistent-Field Density-Matrix Renormalization Group

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b01118 ◽

2017 ◽

Vol 13 (6) ◽

pp. 2533-2549 ◽

Cited By ~ 31

Author(s):

Yingjin Ma ◽

Stefan Knecht ◽

Sebastian Keller ◽

Markus Reiher

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Second Order ◽

Density Matrix Renormalization Group ◽

Field Density ◽

Density Matrix Renormalization ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Novel ab initio self‐consistent‐field approach to molecular solids under pressure. III. Second‐order Mo/ller–Plesset correlation corrections

The Journal of Chemical Physics ◽

10.1063/1.456889 ◽

1989 ◽

Vol 91 (6) ◽

pp. 3577-3581 ◽

Cited By ~ 5

Author(s):

S. Raynor

Keyword(s):

Ab Initio ◽

Second Order ◽

Molecular Solids ◽

Field Approach ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Correlation Corrections

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