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Collaborative Development of Software for Electronic Structure Calculations.


EMSL Project ID
10794

Abstract

Registration within the EMSL user system is requested to facilitate the preparation of collaborative agreements which will allow for software collaboration between the EMSL team and the team represented by the PI, based at CCLRC Daresbury Laboratory.

The proposed collaborations target software for electronic structure computations, which is under development at both sites, and focuses initially on the computation of molecular properties (as required for comparison with experimental data, such as NMR spectra). We will focus particularly on methods based on Density Functional Theory (DFT) Hamiltonians and include electronic and nuclear magnetic properties as well as decomposition methods for computed interaction energies. In the longer term the collaboration will address other functionality targets, such as novel methods for coupling QM and MM calculations and the parallel implementation of advanced QM algorithms.

Project Details

Project type
Exploratory Research
Start Date
2004-09-01
End Date
2006-11-02
Status
Closed

Team

Principal Investigator

Martyn Guest
Institution
CCLRC Daresbury Laboratory