NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
General contraction of Gaussian basis sets. II - Atomic natural orbitals and the calculation of atomic and molecular propertiesA recently proposed scheme for using natural orbitals from atomic configuration interaction wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outermost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital sets.
Document ID
19900034363
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Almlof, Jan (Minnesota, University Minneapolis, United States)
Taylor, Peter R. (Eloret Institute Sunnyvale, CA, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1990
Publication Information
Publication: Journal of Chemical Physics
Volume: 92
ISSN: 0021-9606
Subject Category
ATOMIC AND MOLECULAR PHYSICS
Funding Number(s)
CONTRACT_GRANT: NCC2-371
CONTRACT_GRANT: NSF CHE-86-10809
Distribution Limits
Public
Copyright
Other