Theoretical Methods for Molecular Potential Surfaces
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Paul S. Bagus', 'PO_EMAI': None, 'PO_PHON': None}
This project in the Theoretical and Computational Chemistry                     program concerns the development of several improved methods                    for carrying out electronic structure calculations on                           molecules.  Analytic energy gradient methods will be                            implemented in the Local Correlation Method to facilitate                       geometry determinations of the ground states of large                           molecules.  A new method for unbiased selection of active MCSCF                 orbitals, based on preliminary calculation of UHF natural                       orbitals, will be generalized to excited states.  A new                         perturbation theory for determination of correlation energies                   in open shell and multi-reference states will be implemented                    and tested.  The analogous perturbation theory based on UHF                     states will also be improved by a new method of eliminating                     spin contamination.  Taken together, these developments will                    greatly extend the range of chemical problems that can be                       addressed by accurate computational methods.
{'FirstName': 'Peter', 'LastName': 'Pulay', 'PI_MID_INIT': None, 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Peter Pulay', 'EmailAddress': 'pulay@uark.edu', 'NSF_ID': '000375888', 'StartDate': '07/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Arkansas', 'CityName': 'FAYETTEVILLE', 'ZipCode': '727013124', 'PhoneNumber': '4795753845', 'StreetAddress': '1125 W MAPLE ST STE 316', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Arkansas', 'StateCode': 'AR', 'CONGRESSDISTRICT': '03', 'CONGRESS_DISTRICT_ORG': 'AR03', 'ORG_UEI_NUM': 'MECEHTM8DB17', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF ARKANSAS', 'ORG_PRNT_UEI_NUM': None}
{'Name': None, 'CityName': None, 'StateCode': None, 'ZipCode': None, 'StreetAddress': None, 'CountryCode': None, 'CountryName': None, 'StateName': None, 'CountryFlag': None, 'CONGRESSDISTRICT': None, 'CONGRESS_DISTRICT_PERF': '""'}
{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1988&All=true', 'xml': '8814143.xml'}