Hi,
Basically, I would like to do a CCSD(t) single point calculation on top of a b3-lyp optimized structure and follow up with a frequency calculation (I need the thermochemistry data). So I change the control file:
$ricc2
ccsd
or
$ricc2
ccsd(t)
and all I get from ricc2 is:
CCSD, post-CCSD or CC-F12 not yet available
ricc2 ended abnormally
Does this mean I am only able to use CC2 for coupled cluster single point calculations?
Thanks,
Wilhelm