When I run a scan with the following input:
$molecule 0 1 H1 H2 H1 0.25 $end $rem BASIS = sto-3g GUI = 2 JOB_TYPE = PES_Scan METHOD = CCSD SCF_CONVERGENCE = 8 MAX_SCF_CYCLES = 150 GEOM_OPT_MAX_CYCLES = 300 FROZEN_SCAN = TRUE UNRESTRICTED = FALSE $end $scan stre 1 2 0.25 4.75 0.0625 $end
The end print statement
Summary of potential scan prints the SCF energies and not the CCSD total energy. Is this a bug or is something in my input wrong?
Thus for one geometry the calculated energies would be:
SCF energy = -0.60203845 MP2 energy = -1.09344889 CCSD correlation energy = -0.33112566 CCSD total energy = -0.93316411
and it would take -0.60203845 as the energy for that geometry.