Example: Static polarizabilityΒΆ

This example calculates the static polarizability of caffeine with PBE.

Download SP_Caffeine_Resp.run

#!/bin/sh

export NSCM=1

"$AMSBIN/ams" <<eor

Task SinglePoint

System
    Atoms
        O  -0.718614   -2.412914   0.000000
        O  3.177009   0.000000   0.000000
        N  -2.300363   0.215859   0.000000
        N  -1.069735   2.300388   0.000000
        N  1.270924   1.216549   0.000000
        N  1.264556   -1.232268   0.000000
        C  -0.918210   0.004270   0.000000
        C  -0.209857   1.211375   0.000000
        C  -2.268235   1.604375   0.000000
        C  -0.123727   -1.329676   0.000000
        C  1.940153   -0.005353   0.000000
        C  2.070347   -2.495895   0.000000
        C  2.047412   2.489850   0.000000
        C  -3.444311   -0.734504   0.000000
        H  -3.197052   2.160907   0.000000
        H  2.725439   -2.555520   0.889801
        H  2.725439   -2.555520   -0.889801
        H  1.456222   -3.417597   0.000000
        H  2.700821   2.559189   0.890789
        H  2.700821   2.559189   -0.890789
        H  1.406990   3.391985   0.000000
        H  -4.413418   -0.201216   0.000000
        H  -3.411306   -1.386736   0.893172
        H  -3.411306   -1.386736   -0.893172
    End
End

Properties 
   Polarizability Yes
End

Engine Gouda
    XCFunctional PBE
    Basis
        Type def2-tzvp
        FitType def2-universal-jkfit
        GuessType minao-1
    End
    XCGridLevel 3
EndEngine

eor