Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
Year: 1995
Type: article
Abstract: Generally contracted Basis sets for the atoms H-Kr have been constructed using the atomic natural orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANO's are constructed by averaging over the most significant electronic states, the ground state of the cation, the ground state of the anion for some atoms and the homonuclear diatomic molecule at equilibrium distance for some atoms. The contracted basis sets yield excellent results for properties of molecules such as bond-strengths and-lengths, vibrational frequencies, and good results for valence spectra, ionization potentials and electron affinities of the atoms, considering the small size of these sets. The basis sets presented in this article constitute a balanced sequence of basis sets suitable for larger systems, where economy in basis set size is of importance.
Source: Theoretical Chemistry Accounts
DOI: 10.1007/bf01113842
Institutions: KU Leuven, IBM (United States), Lund University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,590
OpenAlex ID: W2085890322