![]() ![]() simplified - Use the simplified definition of IAOs.standard - Use the standard definition of IAOs.Specify the version of IAOs to be constructed. The default is Ahlrichs Coulomb Fitting.Note: the input value must match exactly the name of the basis set file in the basis directory. This basis is used to fit products of the form \( |ij) \) where \( i \) and \( j \) are occupied molecular orbitals. ![]() Not all localization methods support bond-order analysis.ĭensity fitting basis name. Options bond_orderĬalculate bond order corresponding to the specified population method. ![]() population population Table of contentsįoo := dft( structure( molecule = water ) ao = DZP xc = PBE ) population( load = foo method = lowdin ) This command can appear in the global context. ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |