Hamiltonian¶
Effective-core potentials¶
This feature is under implementation.
Static electric fields¶
A term can be added in the Hamiltonian to describe the coupling of the molecular system and a time-independent (static), homogeneous, electric field.
@jobs
task: scf
@end
@method settings
basis: def2-svp
electric field: 0, 0.001, -0.002
@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