Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

Journal Article · Tue Jan 01 00:00:00 EST 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.438955· OSTI ID:5729444

Krishnan, R; Binkley, J S; Seeger, R; Pople, J A

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Moller--Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.

• Research Organization: Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213
• OSTI ID: 5729444
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 72:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
CRYOGENIC FLUIDS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
FLUIDS
FUNCTIONS
GROUND STATES
HELIUM
HYDROGEN
MOLECULAR ORBITAL METHOD
NONMETALS
POLARIZATION
RARE GASES
SELF-CONSISTENT FIELD
WAVE FUNCTIONS