Title H2O properties calculation Global Units Bohr Degrees Overwrite Yes End Molecule H2O I.P. 0.4638 a.u. ( NIST Chem Webbook ) ! Vibrationally averaged geometry from ! Mas and Szalewicz [J Chem Phys 104, 7606 (1996)]. Units Bohr O 8.0 0.0000000000 0.0000000000 0.0000000000 Type O H1 1.0 -1.4536519600 0.0000000000 -1.1216873200 Type H H2 1.0 1.4536519600 0.0000000000 -1.1216873200 Type H End Run-Type Molecule H2O File-prefix H2O_aTZ ! Basis aVTZ Aux-Basis aVTZ ! Functional PBE0 AC MULTPOLE Kernel ALDA+CHF SCF-Code DALTON2006 ( As I still use the old DALTON ) ! Orient files for localization and display Process file Sites file Interface file End Finish