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

✍ Scribed by R. Cammi


Book ID
111644606
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
191 KB
Volume
112
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES


Coupled-cluster theories for the polariz
✍ R. Cammi πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 173 KB

## Abstract The theory for the analytical energy gradients of excited electronic state described by equation of motion couped‐cluster method (EOM‐CC) (Stanton, J Chem Phys, 1993, 99, 8840) has been generalized to molecules in solution within the polarizable continuum model (PCM) framework (MiertuΕ‘

Evaluation of polarizable continuum mode
✍ Yves Bouteiller; Jean-Christophe Poully; Gilles GrΓ©goire πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 279 KB

The prediction accuracy of density functional theory (DFT) has been investigated for the calculation of harmonic vibrational frequencies of natural, protected amino acids and dipeptides in solution within two implementations of polarizable conductor continuum model (CPCM). A training set of 20 amino