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We investigate the electronic stress tensor of the hydrogen molecular ion forthe ground state using the exact wave function and wave functions approximatedby gaussian function basis set expansion. The spatial distribution of thelargest eigenvalue, corresponding eigenvectors, tension and kinetic energydensity are compared. We find that the cc-pV6Z basis set gives the spindlestructure very close to the one calculated from the exact wave function.Similarly, energy density at the Lagrange point is very well approximated bythe cc-pV5Z or cc-pV6Z basis sets.

journal of molecular structure theochem

Electronic stress tensor of the hydrogen molecular ion: Comparison  between the exact wave function and approximate wave functions using Gaussian  basis sets