Accurate adapted Gaussian basis sets for the atoms from H through Xe
Journal Article
·
· International Journal of Quantum Chemistry
- Univ. Federal do Espirito Santo, Vitoria, Espirito Santo (Brazil). Dept. de Fisica-CCE
The authors have applied the generator coordinate Hartree-Fock method to generate adapted Gaussian basis sets for the atoms from H through Xe. The Griffin-Hill-Wheeler-Hartree-Fock equations are integrated numerically generating accurate basis sets for these atoms. The atomic wave functions are an improvement over those of Clementi et al. using larger atom-optimized geometrical Gaussian basis sets and Jorge et al. using a universal Gaussian basis set. In all cases, the current wave functions predict total energy results within 6.13 {times} 10{sup {minus}4} hartree of the numerical Hartree-Fock limit.
- OSTI ID:
- 308144
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 71, Issue 4; Other Information: PBD: 5 Feb 1999
- Country of Publication:
- United States
- Language:
- English
Similar Records
Comment on: {open_quotes}Accurate universal Gaussian basis set for all atoms of the periodic table{close_quotes} [J. Chem. Phys. {bold 108}, 5225 (1998)]
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules
Journal Article
·
Mon Mar 01 00:00:00 EST 1999
· Journal of Chemical Physics
·
OSTI ID:308144
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
Journal Article
·
Sun Nov 01 00:00:00 EDT 2009
· Physical Review. B, Condensed Matter and Materials Physics
·
OSTI ID:308144
+3 more
An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules
Journal Article
·
Mon May 15 00:00:00 EDT 2000
· International Journal of Quantum Chemistry
·
OSTI ID:308144