Even-tempered atomic orbitals. VI. Optimal orbital exponents and optimal contractions of Gaussian primitives for hydrogen, carbon, and oxygen in molecules

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Abstract
Bases of even‐tempered Gaussian primitives are optimized with respect to all parameters in the molecules hydrogen, methane, acetylene, ethylene, ethane, methyl acetylene, water, carbon monoxide, carbon dioxide, formaldehyde, and carbon suboxide. A method is introduced for constructing contracted atomic orbitals from the optimized molecular orbitals of these molecules. Transferability of the optimal even‐tempered primitive and contracted bases between molecules is shown. Certain minimization schemes for the even‐tempered basis are discussed which greatly reduce the amount of work involved in molecular optimizations.