CPU (black circles, values on the left -axis) and the lowest IE of water dimer (red squares, right -axis) as a function of the percentage of virtual NOs retained in the calculation. The calculations were performed using a serial version of Q-CHEM on a 2xXeon EM64T 3.2 GHz machine.
MEs (upper panel) and STDs (bottom panel) for the six lowest IEs of water dimer at the level using FNOs vs frozen virtual canonical HF orbitals.
Errors in total energies of the ground and the lowest six ionized states of due to FNO truncation as a function of the total natural occupation retained.
Energies of the active virtual orbitals for different FNO truncations of the virtual space of beryllium using the 6-311G basis set.
MEs for the lowest six IEs of water dimer computed by EOM-IP-CCSD using two different cutoff criteria, i.e., POVO (upper panel) and OCCT (lower panel) thresholds.
The POVO as a function of the total natural occupation retained in water dimer calculations.
MEs (upper panel) and STD (lower panel) for the lowest six IEs with respect to the total natural occupation retained in the EOM-IP-CC(2,3) calculations of water dimer. The aug-cc-pVTZ values are plotted with an opposite sign for convenience.
ME for the lowest 12 IEs with respect to the OCCT in the EOM-IP-CCSD/cc-pVTZ calculation of guanine.
The 12 highest occupied MOs of guanine and the respective Koopmans’ (HF/cc-pVTZ) and correlated (EOM-IP-CC/cc-pVTZ) ionization energies (eV). Orbital type and weights of the leading EOM-IP-CC amplitudes are also shown.
Energy difference (, hartree) between the FVS and FNO calculations of the state of water dimer using and (EOM-IP-CC/cc-pVTZ). Inset: the PESs of the six lowest states using OCCT (energy is shifted by 150 hartree).
The PES scan along the dihedral angle of the lowest ionized state of water dimer calculated using FVS (full line and circles, left -axis) and FNO with (dashed line and empty circles, right -axis). The energies are shifted by 152 hartree.
12 lowest IEs (eV) of guanine: Koopmans’ energies (the respective MO number is given in parenthesis) and the EOM-IP-CCSD IEs computed in the FVS and by XFNO (the weight of the leading MO is shown in parenthesis). The results of the ultraviolet photoelectron spectroscopy measurements and the synchrotron radiation valence-shell photoionization spectra are also shown (band assignment is given in parentheses).
Average NPEs (kcal/mol) of the water dimer cation for different FNO scans (the number of active NOs is given in parenthesis), EOM-IP-CC/cc-pVTZ.
The effect of diffuse functions and triple excitations on the DEs (mhartree) of the water dimer cation using FVS (unrelaxed estimates, see text). At the bottom part, the values for EOM-IP-CC/cc-pVTZ plus additive corrections from diffuse functions and triple excitations are shown.
Average NPEs and MEs for the DEs (ME) for , kcal/mol.
The EOM-IP-CCSD/aug-cc-pVTZ NPEs (kcal/mol) along the interfragment separation scan for different OCCT thresholds with and without account of orbital degeneracy, as well as the POVO results. The number of active FNOs along the scan is shown in parenthesis.
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