quantum_package/tests/input/h2o.xyz

7 lines
241 B
Plaintext

3
XYZ file: coordinates in Angstrom
H 0.7510000000 0.1940000000 0.0000000000
O 0.0000000000 -0.3880000000 0.0000000000
H -0.7510000000 0.1940000000 0.0000000000