1***,h2o                    !A title
2r=1.85,theta=104           !set geometry parameters
3geometry={nosym,
4          O;               !z-matrix geometry input
5          H1,O,r;
6          H2,O,r,H1,theta}
7hf                         !closed-shell scf
8CCSD(T)                    !Coupled-Cluster with triples
9