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