Vitaly
korepanov@nctu.edu.tw
$CONTRL SCFTYP=RHF DFTTYP=PBE0 RUNTYP=optimize ICHARG=+1 $END
$SYSTEM MWORDS=480 $END
$SCF DIRSCF=.T. $END
$BASIS EXTFIL=.T. GBASIS=cc-pvtz $END
$FORCE NVIB=2 $END
$ZMAT DLC=.T. AUTO=.T. IFZMAT(1)=3,17,8,14,1, 3,8,14,1,9 AUTOFV=.T. $END
$DATA
cbmim ccPVTZ
C1
NITROGEN 7. -0.16486493 6.79410735 10.78558556
This message contains the 2 kb attachment [ cbmim_pbe0_ccpvtz_en.inp ] |