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Abstract
The performance of the recently suggested projected atomic orbitals (PAO) approach as the virtual space in excited state projection-based embedding applications is analyzed. The role of the parameters in the PAO generation is discussed and the impact of different choices is evaluated on the ground state of the stacked formaldehyde and pyrrole dimers. A comparison of excitation energies obtained with PAOs and localized virtual orbitals is given and the role of diffuse basis functions is discussed using a benchmark set from previous studies.
Supplementary materials
Title
Supplemental material: Accuracy of projected atomic virtual orbital space in embedding applications
Description
Supplementary material includes details of the electronic structure calculations, structures of formaldehyde
and the Pyrrol complexes, details of the PCE calculations, all excitation energies for the XH-27 benchmark set, and difference density natural orbital plots of the first four Rydberg states of the Uracil.5H2O complex, as obtained from the supersystem EOM-CCSD calculation, as well as the eigenvalues of PAO overlap matrix
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