Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3

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Abstract
A superposition of configurations (SOC) trial function is applied to the calculation of the H3 energy surface. The convergence of the SOC trial function is improved by constructing the configurations with approximate or pseudonatural orbitals (PNO). For a given atomic‐function basis the PNO exhaust the accuracy of that basis in relatively few configurations compared to the total of all possible configurations. Gaussian‐type functions (GTF) are then practicable as a basis for a SOC trial function. Results are presented for the linear H3 energy surface. The error when one hydrogen is removed to infinity is 0.1 eV, and an extrapolation of this error yields a “probable” barrier energy of 0.53 eV or 12 kcal.

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