Hello,
Recently I have made a CCSD(T) calculation, but in output only appear the results for every process, but not a global (total energy or the thermochemistry results). Should I put an input key to specify that it is a problem, or am I supposed to calculate thermochemistry independently ?
I used:
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=2 NPFUNC=2 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE CCTYP=CCSD(T) NZVAR=1 $END
$SYSTEM MWORDS=300 MEMDDI=300 PARALL=.TRUE. $END
$SCF DIRSCF=.TRUE. diis=.true. damp=.true. $END
$STATPT OPTTOL=0.0005 NSTEP=50 HESS=CALC hssend=.true. $END
$FORCE METHOD=FULLNUM $END
$zmat dlc=.true. auto=.true. $end
Thank you for your time
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