示例:PIM:Silver Cluster AG68上的拉曼散射N2

Download DIMQM_Raman.run

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此示例演示了如何使用可极化性交互模型(PIM)计算RAMAN散射。使用AORESPONSE和数值频率。

$ADFBIN/adf << eor
TITLE DIM/QM Raman Cacluation, N2 on Ag68
ATOMS
N      -0.000006    -0.000060    2.302488
N       0.000019     0.000041    3.408628
END
BASIS
 type TZP
 core none
END
SYMMETRY NOSYM
BeckeGrid
 Quality good
End
XC
 GGA Becke Perdew
END
AORESPONSE
 RAMAN
:: The FREQUENCY is at the Plasmon Max
 FREQUENCY 1 3.55 EV
 LIFETIME 0.0036749
 ALDA
END
ALLPOINTS
GEOMETRY
 Frequencies
END
DIMQM
 PIM
 ALGORITHM DIRECT
 SCREEN EXP 1.0
 FORCEFIELD LJ12-6
 COORDDEPEND
 CHEMISORPTION
::        ATOM   E_0       E_1       R_0       R_1        CN_max    R_max     R_min
 COORDPAR  Ag   0.003000  0.000800  3.250000  3.650000  12.000000  9.448600  5.669200
::        ATOM    E_0       E_1       R_0       R_1       CUTOFF
 CHEMPAR   N     0.275000  0.052500  0.800000  0.900000  4.913000
 FREQUENCY
 LOCALFIELD
END
DIMPAR
Ag
 rad=1.4445
 drude 9.2 0.17 eV
 bound 5.0
SUBEND
XYZ
68
Ag     -1.2626801699   -1.1212553334   -7.5641602542
Ag      1.8701101821   -2.1177433283   -0.4836551986
...
SUBEND
END
eor