Example: Effective core potential

This example calculates the energy, gradients, and orbital information of a palladium complex. The def2-TZVP basis uses an effective core potential for palladium.

Download SP_ECP_Pd_py2_Cl2.run

#!/bin/sh

export NSCM=1

if test -z "$MaxWorkspaceMiB" ; then
  MaxWorkspaceMiB=1000
fi

"$AMSBIN/ams" <<eor

Task SinglePoint
!Task GeometryOptimization

System
    Atoms
        Pd       0.01431699       0.60164800      -0.11306296
        Cl       0.03791699       1.47674800      -2.02196296
        Cl       0.04541699       2.10924800       1.34853704
        N      -1.50338301      -0.40265200       0.07873704
        N       1.48421699      -0.47025200       0.08483704
        C      -2.40868301      -0.03545200       0.96463704
        C      -1.66568301      -1.47155200      -0.67626296
        C       2.56321699       0.01994800       0.66303704
        C       1.43481699      -1.71435200      -0.34966296
        C      -3.56728301      -0.76885200       1.13703704
        C      -2.79918301      -2.25365200      -0.56006296
        C       3.69191699      -0.75985200       0.83013704
        C       2.52481699      -2.55345200      -0.21666296
        C      -3.77068301      -1.90225200       0.36473704
        C       3.67931699      -2.07165200       0.38123704
        H      -2.24248301       0.84844800       1.56253704
        H      -0.90418301      -1.73875200      -1.39386296
        H       2.56501699       1.04284800       1.00963704
        H       0.53191699      -2.08185200      -0.81456296
        H      -4.30478301      -0.46325200       1.86443704
        H      -2.92668301      -3.12755200      -1.18176296
        H       4.57271699      -0.35255200       1.30413704
        H       2.47801699      -3.57155200      -0.57386296
        H      -4.66638301      -2.49495200       0.47783704
        H       4.54681699      -2.70425200       0.49803704
    End
End

Properties 
   Gradients Yes
   OrbitalsInfo Yes
End

Engine GOUDA
    MaxWorkspaceMiB $MaxWorkspaceMiB
    XCFunctional B3LYP1
    Basis
        Type def2-tzvp
        FitType def2-universal-jkfit
        GuessType minao-1
    End
    XCGridLevel 3
EndEngine

eor