Accurate universal Gaussian basis set for hydrogen through lanthanum generated with the generator coordinate Hartree-Fock method Original Research Article

The generator coordinate Hartree-Fock method is applied to generate an accurate universal Gaussian basis set for the atoms H (Z = 1) through La (Z = 57). The Hartree-Fock energy results obtained with our universal Gaussian basis set are compared with numerical Hartree-Fock results and with Hartree-Fock energy results obtained by using optimized Gaussian basis sets. For the atoms B through Ca we have obtained, when compared to the corresponding numerical Hartree-Fock results, an energy value within the accuracy of 10−5–10−4 Eh, and for Sc through La this accuracy lies between 10−4 and 10−3 Eh. The universal Gaussian basis set presented in this work is generated taking into account the sharing of exponential functions between all s, p and d atomic orbitals, i.e. the shell constraint.