The ability to describe properties of molecular system in realistic environment is important for many applications. To address this issue we recently combined [M. Valiev, K. Kowalski, J. Chem. Phys. 2006, 125, 211101] classical molecular mechanics (MM) and ab initio coupled-cluster (CC) modules of NWChem. This paper reports the results of calculations of dipole moments and static polarizabilities for the C120 system in the CC14 solution using the CCSD (CC with singles and doubles) linear response approach. We also discuss the application of the asymptotic extrapolation scheme (AES) [K. Kowalski, M. Valiev, J. Phys. Chem. A 2006, 110, 13106] in reducing the numerical cost of ab initio methods in the quantum region.
Revised: April 7, 2011 |
Published: June 28, 2007
Citation
Hammond J.R., M. Valiev, W.A. De Jong, and K. Kowalski. 2007.Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach.Journal of Physical Chemistry A 111, no. 25:5492-5498.PNNL-SA-53480.doi:10.1021/jp070553x