Reference states¶
Restricted closed-shell¶
@jobs
task: scf
@end
@method settings
basis: def2-svp
@end
@molecule
charge: 0
multiplicity: 1
units: au
xyz:
O 0.0 0.0 0.0
H 0.0 1.4 1.1
H 0.0 -1.4 1.1
@end
Restricted open-shell¶
This model is under implementation.
Unrestricted open-shell¶
@jobs
task: scf
@end
@method settings
basis: def2-svp
@end
@molecule
charge: 1
multiplicity: 2
units: au
xyz:
O 0.0 0.0 0.0
H 0.0 1.4 1.1
H 0.0 -1.4 1.1
@end