Atoms-in-molecules theory: Non-Hermitian formulation
Original Investigations
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Abstract
Non-Hermitian formulations of the ICC (Intraatomic Correlation Correction) method as well as the SAIM (Scaled Atoms-in-Molecules) theory are applied to the ground state of the hydrogen molecule. It is found that the approximation of Hermitizing the energy matrix depresses the expectation value of the energy. In the SAIM treatment, this depression is particularly large; the non-Hermitian results are in quite good agreement with experiment.
Key words
Hydrogen molecule Atoms-in-molecules theory, non-Hermitian formulation of ∼Preview
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