Example: Actinide compound with ECPΒΆ

This example calculates the energy and orbital information of the Uranyl ion using the LANL2DZ basis set, which includes an ECP.

Download Uranyl_ECP.run

#!/bin/sh

# This test performs a single-point calculation on the uranyl ion
# using the PBE/LANL2DZ method

export SCM_DISABLE_MPI=1

AMS_JOBNAME=Uranyl_ECP "$AMSBIN/ams" <<eor

Task SinglePoint

System
  Atoms
    U  0.0  0.0  0.0
    O  0.0  0.0  1.8
    O  0.0  0.0 -1.8
  End
  Charge +2.0
End

Engine GOUDA
    XCFunctional PBE
    Convergence 1.0e-5
    Basis
      Type LANL2DZ
      FitType AutoAux
      GuessType minao-1
      PerAtomType
          Symbol U
          GuessType LANL2DZ
      End
    End
    XCGridLevel 3
EndEngine

eor