Accurate adapted Gaussian basis sets for the atoms from H through Xe

Journal Article · Fri Feb 05 04:00:00 EST 1999 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/(SICI)1097-461X(1999)71:4<307::AID-QUA2>3.3.CO;2-W· OSTI ID:308144

Jorge, F E; Muniz, E P ^[1]

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1. 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, Journal Name: International Journal of Quantum Chemistry Journal Issue: 4 Vol. 71; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ATOMIC NUMBER
ATOMS
GAUSSIAN PROCESSES
HARTREE-FOCK METHOD
HYDROGEN
NUMERICAL SOLUTION
WAVE FUNCTIONS
XENON