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Results for “HARTREE-FOCK CALCULATION”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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NASA NTRS1967

Confirmation of the predicted Hartree-Fock limit in BeH sub 2.

We have recently estimated the total energy of the BeH 2 molecule as -15.918 ± 0.015 au. One of the steps in the analysis was to estimate the difference between the SCF energies computed with a minimal basis set of Slater orbits and with the best possible single-determinant wave function, the so-called Hartree-Fock limit and was predicted to be -15.773 ± 0.007 au for BeH 2 .

Molecular energy↗
NASA NTRS1967

Estimate of the Total Energy of the Beh(sub 2) Molecule

The existence of gaseous BeH 2 , predicted from simple valence theory, has still not been established experimentally. We have estimated the total energy of this molecule, assumed linear symmetric, as the sum of four negative terms; the calculated SCF energy, the SCF error to the Hartree-Fock limit, the correlation energy to the exact nonrelativistic energy, and the relativistic energy.

Molecular energy↗