Loading...
Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation
Caricato, Marco
Caricato, Marco
Citations
Altmetric:
Abstract
This work reports the first implementation of the frequency dependent linear response (LR) function for the coupled cluster singles and doubles method (CCSD) combined with the polarizable continuum model of solvation for the calculation of frequency dependent properties in solution. In particular, values of static and dynamic polarizability as well as specific rotation are presented for various test molecules. Model calculations of polarizability show that a common approximation used in the definition of the LR function with solvation models recovers over 70% of the full response while maintaining a computational cost comparable to gas phase LR-CCSD. Calculations of specific rotation for three compounds for which gas phase methods predict the wrong sign of the rotation show that accounting for the electronic response of the solvent may be essential to assign the correct absolute configuration of chiral molecules.
Description
Date
2013-09-17
Journal Title
Journal ISSN
Volume Title
Publisher
AIP Publishing
Collections
Files
Loading...
CaricatoM_2013.pdf
Adobe PDF, 569.58 KB
Research Projects
Organizational Units
Journal Issue
Keywords
Citation
Caricato, M. (2013). Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation. The Journal of chemical physics, 139(11), 114103.