Example: Smeared Fermi-Dirac occupations

Download SP_aspirin_fermi.run

#!/bin/sh

$AMSBIN/ams << eor

Task SinglePoint

System
    Atoms [Bohr]
    C     1.05960877221036       -4.29661605444804      -0.634037783371545
    C     3.70944109230336       -4.29661605444804      -0.634037783371545
    C     5.01105409669631       -1.99043606903162      -0.634037783371545
    C     3.65522107511068       0.286575996219979      -0.625747555592921
    C    0.994311181450713       0.336536571102876      -0.603233360526924
    C   -0.284455036107599       -2.00337880211933      -0.623649959779319
    O   -0.281193369103746        2.57767407876400      -0.596339640231410
    C    -2.98801415491818       -2.09305007828785      -0.642322341972295
    O    -4.09533876437070      -0.211143806102700       -1.93967968350738
    C   -0.320197312880997        4.26468724370209        1.32592550924302
    C    0.933554602168619        3.32259649258268        3.72681289050655
    H    5.555390692156803E-002  -6.12434199368563      -0.648191830798464
    H     4.76167074144455       -6.09597720705304      -0.642072898145812
    H     7.09553143269668       -1.96900279721371      -0.645115356938515
    H     4.71261912474754        2.08377152287689      -0.639226970852763
    O    -4.22220929602639       -3.71173831148125       0.403176103305787
    H    -3.05020881565447        1.05602705297610       -2.76001350141399
    O    -1.32857587116215        6.31113951397156        1.15028115060619
    H    0.422139955826862        4.57364609951207        5.33966942939295
    H     3.02803425766575        3.36265301371865        3.55019154354933
    H    10.292508534546246        1.38261705197608        4.22808915708257
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir Dresden
   Occupation Strategy=fermi temperature=1000
   DispersionCorrection Auto
EndEngine

eor