Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Journal Article · Sun Apr 01 00:00:00 EST 1984 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.447079· OSTI ID:5004410

Frisch, M J; Pople, J A; Binkley, J S

Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6-31G and 6-311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N/sub 2/ illustrate that these functions can be very important in the accurate computation of reaction energies.

• Research Organization: Department of Chemistry, Carnegie--Mellon University, Pittsburgh, Pennsylvania 15213
• OSTI ID: 5004410
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 80:7; 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
ELECTRONIC STRUCTURE
FUNCTIONS
MOLECULAR ORBITAL METHOD
MOLECULES
SELF-CONSISTENT FIELD
WAVE FUNCTIONS