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Details of Grant 

EPSRC Reference: GR/L12011/01
Title: MULTICONFIGURATIONAL SEMIEMPIRICAL MOLECULAR ELECTRONIC STRUCTURE
Principal Investigator: Knowles, Professor PJ
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: School of Chemistry
Organisation: University of Birmingham
Scheme: Standard Research (Pre-FEC)
Starts: 07 October 1996 Ends: 06 October 1999 Value (£): 122,883
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
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Summary on Grant Application Form
A new method for computing the lectronic structure of molecules is proposed. The method has its roots in standard semiempirical techniques, but is also based on ab initio multiconfigurational wavefunction approaches. A particular feature of the method is that it is not limited to ground electronic states through the usual single-determinant formalism; by construction, the first few valence states of all constituent atoms and diatomic molecules are represented at all internuclear separations without error. This feature will enable reliable investigation of dissociative processes and electronically excited states. The method will be implemented in the first instance for first-row elements. Once full understanding of the exact optimum form of the theory is reached, an efficient computer implementation will be programmed, and generalisation to the complete periodic table initiated. The method will be critically evaluated on a set of test molecules, and will be applied to a number of experimentally-relevant chemical problems.
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Organisation Website: http://www.bham.ac.uk