To do calculatation on water molecule we need the following information:
-----------input file-------------
%nprocshared=2
%chk=water.chk
# opt freq hf/3-21g
Title Card Required
0 1
O 0.33106960 1.05263164 0.00000000
H 1.29106960 1.05263164 0.00000000
H 0.01061502 1.95756747 0.00000000
-----------------------------------------
To download the input file click on the following link:
https://drive.google.com/open?id=1Mj9TvNpwyHmF346iK3juW4nZOba9uT8D
-----------input file-------------
%nprocshared=2
%chk=water.chk
# opt freq hf/3-21g
Title Card Required
0 1
O 0.33106960 1.05263164 0.00000000
H 1.29106960 1.05263164 0.00000000
H 0.01061502 1.95756747 0.00000000
-----------------------------------------
To download the input file click on the following link:
https://drive.google.com/open?id=1Mj9TvNpwyHmF346iK3juW4nZOba9uT8D
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