Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation
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Title
Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 11, Pages 114103
Publisher
AIP Publishing
Online
2013-09-18
DOI
10.1063/1.4821087
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- Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution
- (2012) R. Cammi INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian
- (2012) Filippo Lipparini et al. Journal of Chemical Theory and Computation
- Absorption and Emission Spectra of Solvated Molecules with the EOM–CCSD–PCM Method
- (2012) Marco Caricato Journal of Chemical Theory and Computation
- Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method
- (2012) Marco Caricato Journal of Chemical Theory and Computation
- 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
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- (2011) Kristian Sneskov et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
- (2011) Arnfinn Hykkerud Steindal et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (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
- Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation
- (2010) Marco Caricato et al. Journal of Physical Chemistry Letters
- 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
- Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules
- (2008) T. Daniel Crawford et al. JOURNAL OF PHYSICAL CHEMISTRY A
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