Self-Consistent FieldΒΆ

  • Spin-restricted Hartree-Fock

    @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 
    
  • Spin-unrestricted Hartree-Fock

    @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