MP2/CBS pair corrrelation function of liquid water.
EMSL Project ID
11994
Abstract
We are applying the ABC/FEP (ABinito to Classical/Free Energy Perturbation) approach in conjunction with the TTM2-F interaction potential for water in order to derive the MP2/CBS limit for the liquid pair correlation function of water. We will rely onnon-Boltzmann weighting to calculate the correlation function of a high-level ab-initio quantum model. We would like to use the computing resources at EMSL to estimate the MP2/CBS limit for the binding energies of selected dimer and trimer configurations which are obtained from a simulation with the TTM2-F potential. The results will be compared with recent experimental X-ray and neutron diffraction data. We expect that these results will prove that this method provides accurate pair correlation functions for any solute in any solvent, regardless of temperature and density.
Project Details
Project type
Capability Research
Start Date
2004-12-09
End Date
2007-03-26
Status
Closed
Released Data Link
Team
Principal Investigator