Development of Programs for Spin Projection, Energy         Derivatives and Advanced Graphics in MO Calculations
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'David M. Stanbury', 'PO_EMAI': None, 'PO_PHON': None}
This project is being funded under the Computational Science and           Engineering Initiative in the Theoretical and Computational Physical            Chemistry program.  Professor Schlegel's aim is to develop techniques           for rapid calculation of reaction pathways for chemical reactions and           the accurate theoretical prediction of energy barriers and bond-                breaking energies.  This work, and prior work by Professor Schlegel,            are expected to be of great utility to experimental chemists.                        When unrestricted Hartree-Fock and Moeller-Plesset perturbation            theory are used for reactions of open shell systems and for bond                dissociations, contamination from unwanted spin states can sometimes be         large enough to distort the energy surface severely.  Annihilation of           the largest spin contaminant dramatically improves calculated barrier           heights and bond dissociation potentials.  The present project will             address the annihilation of all spin contaminants, calculation of               gradients of spin-projected energies, spin annihilation applied to              correlation corrections, and full CI and high order perturbation                theory to test the spin projected methods.  Chemical applications to            demonstrate the utility of the spin projected method will include               studies of radical additions to multiple bonds, radical abstraction             reactions, bond dissociation potentials, and diradical intermediates            in cycloaddition reactions.  New algorithms will also be developed for          gradients of spin projected energies, transition state optimization,            reaction path following, basis set optimization using analytical                gradients, and IR intensities using electric field-dependent functions.
{'FirstName': 'Hans', 'LastName': 'Schlegel', 'PI_MID_INIT': 'B', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Hans B Schlegel', 'EmailAddress': 'hbs@chem.wayne.edu', 'NSF_ID': '000214483', 'StartDate': '09/15/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Wayne State University', 'CityName': 'DETROIT', 'ZipCode': '482023692', 'PhoneNumber': '3135772424', 'StreetAddress': '5700 CASS AVE STE 4900', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Michigan', 'StateCode': 'MI', 'CONGRESSDISTRICT': '13', 'CONGRESS_DISTRICT_ORG': 'MI13', 'ORG_UEI_NUM': 'M6K6NTJ2MNE5', 'ORG_LGL_BUS_NAME': 'WAYNE STATE UNIVERSITY', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
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