An accurate description of target molecular orbitals is essential for modeling the electron–molecule scattering process. Here, we devise a framework for optimizing target molecular orbitals by numbering and weighting state-averaged molecular configuration wave functions automatically according to the experimental parameters to investigate low-energy electron scattering from carbon monoxide using the ab initio R-matrix method. Its main feature is the ability to provide optimal target molecular orbitals in terms of various specific elastic and inelastic scattering processes. Agreement with the available measurements and previous calculations is mostly excellent. The good description of the electronic dipole moment for the CO molecule plays a key role in determining the rotational excitation and elastic scattering results. The electronic excitation energies contribute to the accuracy of electronic excitation cross sections, with a low root-mean-square error of only 0.06 Å2. This study may pave a promising pathway for enhancing the study of electron–molecule scattering.
Fang et al. (Wed,) studied this question.