%0 Journal Article %1 hlwoodcock:Kongsted2003 %A Kongsted, J. %A Osted, A. %A Mikkelsen, K. V. %A Christiansen, O. %D 2003 %J JOURNAL OF CHEMICAL PHYSICS %K bibtex-import %N 20 %P 10519--10535 %T Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods %V 119 %X In this work we present the first derivation and implementation of quadratic response theory as described within the combined coupled cluster/dielectric continuum (CC/DC) and the combined coupled cluster/molecular mechanics (CC/ MM) methods. In the former approach, the solvent is represented as a homogeneous dielectric medium, whereas the latter approach accounts for the discrete nature of the solvent molecules. Furthermore, the CC/ MM model includes polarization effects. The CC models implemented are CC2 and CCSD. Sample calculations are performed on liquid water and solvent effects on the first hyperpolarizability of water are found to be significant. In particular, the experimental observed sign change in the first hyperpolarizability of water is reproduced in both the CC/ DC and CC/ MM descriptions though larger basis sets are needed in the former approach. (C) 2003 American Institute of Physics.

@article{hlwoodcock:Kongsted2003, abstract = {In this work we present the first derivation and implementation of quadratic response theory as described within the combined coupled cluster/dielectric continuum (CC/DC) and the combined coupled cluster/molecular mechanics (CC/ MM) methods. In the former approach, the solvent is represented as a homogeneous dielectric medium, whereas the latter approach accounts for the discrete nature of the solvent molecules. Furthermore, the CC/ MM model includes polarization effects. The CC models implemented are CC2 and CCSD. Sample calculations are performed on liquid water and solvent effects on the first hyperpolarizability of water are found to be significant. In particular, the experimental observed sign change in the first hyperpolarizability of water is reproduced in both the CC/ DC and CC/ MM descriptions though larger basis sets are needed in the former approach. (C) 2003 American Institute of Physics.}, added-at = {2006-06-16T05:03:46.000+0200}, author = {Kongsted, J. and Osted, A. and Mikkelsen, K. V. and Christiansen, O.}, biburl = {https://www.bibsonomy.org/bibtex/28d8e8567cbacc898431333df52cb9d5a/hlwoodcock}, citeulike-article-id = {569829}, interhash = {800a71e84debe076f50a05991f66aab9}, intrahash = {8d8e8567cbacc898431333df52cb9d5a}, journal = {JOURNAL OF CHEMICAL PHYSICS}, keywords = {bibtex-import}, number = 20, pages = {10519--10535}, priority = {2}, timestamp = {2006-06-16T05:03:46.000+0200}, title = {Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods}, volume = 119, year = 2003 }