Development and Application of Computer Programs for        Propagator 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 in the Theoretical and Computational Chemistry                     Program involves the development and application of new methods                 for determination of electron binding energies.  A computer                     program will be devised to implement new methods for                            theoretical calculations that will be more accurate than have                   hitherto been possible for all but very small molecules.                        Applications will be made to systems of current chemical                        interest, including transition metal carbonyls, anion-neutral                   complexes and organometallic compounds.                                                                                                                         The method is based on electron propogator theory, which                        focuses directly on the binding energy.  Current methods will                   be augmented by inclusion of nondiagonal third order self                       energies, fourth order quasiparticle calculations and third                     order one-electron reduced density matrices.  Gradients of the                  binding energies will also be obtained to facilitate geometry                   optimizations.
{'FirstName': 'Joseph', 'LastName': 'Ortiz', 'PI_MID_INIT': 'V', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Joseph V Ortiz', 'EmailAddress': 'ortiz@auburn.edu', 'NSF_ID': '000171471', 'StartDate': '05/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of New Mexico', 'CityName': 'ALBUQUERQUE', 'ZipCode': '87131', 'PhoneNumber': '5052774186', 'StreetAddress': '1700 LOMAS BLVD NE STE 2200', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'New Mexico', 'StateCode': 'NM', 'CONGRESSDISTRICT': '01', 'CONGRESS_DISTRICT_ORG': 'NM01', 'ORG_UEI_NUM': 'F6XLTRUQJEN4', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF NEW MEXICO', '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': '195400', 'Text': 'QUANTUM CALCULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8723185.xml'}