Table 5. Canonical CCSD Relative Energies (kcal mol–1) and Errors with Various Localized Orbital CCSD Approximations for the Relative Energies of the Expanded Porphyrins under Considerationa.
a
RMSDs from canonical results in the same basis set likewise in kcal mol–1. Energy differences are heat-mapped on a continuous gradient from blue (most negative value) via white (zero) to red (most positive value).
b
NormalPNO (ORCA).
c
tightPNO (ORCA).
d
defaultDomain (MOLPRO).
e
tightDomain (MOLPRO).
f
lcorthr = normal (MRCC).
g
lcorthr = tight.
h
lcorthr = tight, wpairtol = 1 × 10–6.