This is a project which is currently making use of HPC facilities at Newcastle University. It is active.
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I perform experimental measurements of the microwave spectra of isolated, gas phase, molecular complexes. An example is the gas phase complex formed between a single molecule of imidazole and a single water molecule through formation of an intermolecular hydrogen bond. I wish to perform theoretical chemistry calculations (using either MP2, CCSD or DFT methods) both to guide the experimental measurements and to complement the information gained through the experimental programme of research.
I plan to use the Gaussian and Gaussview modules, and perhaps other software for computational chemistry where available. I would expect to use also the Open OnDemand software that will allow Gaussview to be run within a browser. I would expect to run jobs within the normal job pipeline, requiring between a few minutes and ~48 hours of computing time.