srDFT_G2/G09/Small_core/Molecules/vtz/O2.inp

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2019-03-28 00:25:00 +01:00
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
G2
0,3
O
O,1,r
r=1.20639068