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Atomic and Molecular Calculations of Physical and Chemical Properties

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How to use Gaussian code to calculate the molecule of water H2O

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











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