File: h2o_ccsd.com

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cclib-data 1.6.2-2
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***,h2o                    !A title
r=1.85,theta=104           !set geometry parameters
symmetry,nosym
geometry={O;               !z-matrix geometry input
          H1,O,r;
          H2,O,r,H1,theta}      
hf                         !closed-shell scf
CCSD                       !Coupled-Cluster