srDFT_G2/G09/Small_core/Molecules/avqz/N2.inp

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2019-04-05 20:48:30 +02:00
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
G2
0,1
N
N,1,NN
NN=1.0987918