Reference states

Reference states#

Restricted closed-shell#

@jobs
task: scf
@end

@method settings
basis: def2-svp
@end

@molecule
charge: 0
multiplicity: 1
xyz:
O  0.00000  0.00000  0.00000
H  0.00000  0.00000  1.79524
H  1.69319  0.00000 -0.59904
@end

Restricted open-shell#

@jobs
task: roscf
@end

@method settings
basis: def2-svp
@end

@molecule
charge: 1
multiplicity: 2
xyz:
O  0.00000  0.00000  0.00000
H  0.00000  0.00000  1.79524
H  1.69319  0.00000 -0.59904
@end

Unrestricted open-shell#

@jobs
task: uscf
@end

@method settings
basis: def2-svp
@end

@molecule
charge: 1
multiplicity: 2
xyz:
O  0.00000  0.00000  0.00000
H  0.00000  0.00000  1.79524
H  1.69319  0.00000 -0.59904
@end
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