Correlated method

  • Second-order Møller–Plesset perturbation

    @jobs
    task: mp2
    @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