A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method
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Title
A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 4, Pages 044116
Publisher
AIP Publishing
Online
2013-07-30
DOI
10.1063/1.4816482
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Note: Only part of the references are listed.- Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model
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- Brueckner doubles coupled cluster method with the polarizable continuum model of solvation
- (2011) Marco Caricato et al. JOURNAL OF CHEMICAL PHYSICS
- CCSD-PCM: Improving upon the reference reaction field approximation at no cost
- (2011) Marco Caricato JOURNAL OF CHEMICAL PHYSICS
- On the Importance of the Orbital Relaxation in Ground-State Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation
- (2011) Marco Caricato et al. Journal of Chemical Theory and Computation
- Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations
- (2011) Filippo Lipparini et al. Journal of Chemical Theory and Computation
- 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
- (2010) R. Cammi INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A variational formulation of the polarizable continuum model
- (2010) Filippo Lipparini et al. JOURNAL OF CHEMICAL PHYSICS
- Continuous surface charge polarizable continuum models of solvation. I. General formalism
- (2010) Giovanni Scalmani et al. JOURNAL OF CHEMICAL PHYSICS
- A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices
- (2010) Marco Caricato et al. Journal of Chemical Theory and Computation
- Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation
- (2010) Marco Caricato et al. Journal of Physical Chemistry Letters
- On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches
- (2009) Marco Caricato et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives
- (2009) R. Cammi JOURNAL OF CHEMICAL PHYSICS
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- (2009) Aleksandr V. Marenich et al. JOURNAL OF PHYSICAL CHEMISTRY B
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