Development and implementation of ab initio methods for application to large molecules
This thesis describes new methods for extending ab initio electronic structure theory calculations to larger molecules—those requiring more than ~200 basis functions. These molecules are difficult to describe with standard methods in electronic structure theory because they require large amounts of...
Internet
https://thesis.library.caltech.edu/5335/1/Muller_rp_1994.pdfMuller, Richard P. (1994) Development and implementation of ab initio methods for application to large molecules. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/gtra-9x03. https://resolver.caltech.edu/CaltechTHESIS:10292009-080702117 <https://resolver.caltech.edu/CaltechTHESIS:10292009-080702117>