费米维基

#!/bin/sh
 
AMS_JOBNAME=Emb2p $AMSBIN/ams <<eor
System
  atoms
     O         0.0000000000        0.0000000000      0.0000000000   adf.f=rho1
     H        -0.9358409558         .2646136961      0.0000000000   adf.f=rho1
     H        -0.0304663436       -0.9828924420      0.0000000000   adf.f=rho1
     O         0.0000000000       -2.9053396088      0.0000000000   adf.f=rho2
     H        -0.4092227596       -3.3374838250     -0.7701260000   adf.f=rho2
     H        -0.4092227596       -3.3374838250      0.7701260000   adf.f=rho2
  end
  charge 1
end
 
Task SinglePoint
 
Engine ADF
  allow PARTIALSUPERFRAGS
  eprint
    sfo NOEIG NOOVL NOORBPOP
  end
  fde
    ggapotcfd pw91c
    ggapotxfd pw91x
    pw91k
  end
  fragments
     rho1 t21.iso.rho1 type=fde
     rho2 t21.iso.rho2
  end
  noprint BAS FUNCTIONS
  Relativity Level=None
  numericalquality good
  scf
    iterations 90
  end
  spinpolarization 1
  symmetry NOSYM
  title MODCO: Fragment no.          2; (polarized)
  unrestricted
  xc
    gga PW91
  end
EndEngine
eor

将生成的*.results/adf.rkf重命名为t21.emb.rho2备用

#!/bin/sh
 
AMS_JOBNAME=Emb1p $AMSBIN/ams <<eor
System
  atoms
     O         0.0000000000        0.0000000000      0.0000000000   adf.f=rho1
     H        -0.9358409558         .2646136961      0.0000000000   adf.f=rho1
     H        -0.0304663436       -0.9828924420      0.0000000000   adf.f=rho1
     O         0.0000000000       -2.9053396088      0.0000000000   adf.f=rho2
     H        -0.4092227596       -3.3374838250     -0.7701260000   adf.f=rho2
     H        -0.4092227596       -3.3374838250      0.7701260000   adf.f=rho2
  end
end
 
Task SinglePoint
 
Engine ADF
  allow PARTIALSUPERFRAGS
  eprint
    sfo NOEIG NOOVL NOORBPOP
  end
  fde
    ggapotcfd pw91c
    ggapotxfd pw91x
    pw91k
  end
  fragments
     rho1 t21.iso.rho1
     rho2 t21.emb.rho2 subfrag=active type=fde
  end
  noprint BAS FUNCTIONS
  Relativity Level=None
  numericalquality good
  scf
    iterations 90
  end
  symmetry NOSYM
  title MODCO: Fragment no.          1; (polarized)
  xc
    gga PW91
  end
EndEngine
eor

将生成的*.results/adf.rkf重命名为t21.emb.rho1备用

#!/bin/sh
 
AMS_JOBNAME=Emb2pr $AMSBIN/ams <<eor
System
  atoms
     O         0.0000000000        0.0000000000      0.0000000000   adf.f=rho1
     H        -0.9358409558         .2646136961      0.0000000000   adf.f=rho1
     H        -0.0304663436       -0.9828924420      0.0000000000   adf.f=rho1
     O         0.0000000000       -2.9053396088      0.0000000000   adf.f=rho2
     H        -0.4092227596       -3.3374838250     -0.7701260000   adf.f=rho2
     H        -0.4092227596       -3.3374838250      0.7701260000   adf.f=rho2
  end
  charge 1
end
 
Task SinglePoint
 
EngineRestart t21.emb.rho2
 
Engine ADF
  allow PARTIALSUPERFRAGS
  eprint
    sfo NOEIG NOOVL NOORBPOP
  end
  fde
    ggapotcfd pw91c
    ggapotxfd pw91x
    pw91k
  end
  fragments
     rho1 t21.emb.rho1 subfrag=active type=fde
     rho2 t21.iso.rho2
  end
  noprint BAS FUNCTIONS
  Relativity Level=None
  numericalquality good
  scf
    iterations 90
  end
  spinpolarization 1
  symmetry NOSYM
  title MODCO: Fragment no.          2; relaxed
  unrestricted
  xc
    gga PW91
  end
EndEngine
eor

将生成的*.results/adf.rkf重命名为t21.emb.rho2备用。

#!/bin/sh
 
AMS_JOBNAME=Embp1r $AMSBIN/ams <<eor
System
  atoms
     O         0.0000000000        0.0000000000      0.0000000000   adf.f=rho1
     H        -0.9358409558         .2646136961      0.0000000000   adf.f=rho1
     H        -0.0304663436       -0.9828924420      0.0000000000   adf.f=rho1
     O         0.0000000000       -2.9053396088      0.0000000000   adf.f=rho2
     H        -0.4092227596       -3.3374838250     -0.7701260000   adf.f=rho2
     H        -0.4092227596       -3.3374838250      0.7701260000   adf.f=rho2
  end
end
 
Task SinglePoint
 
Engine ADF
  allow PARTIALSUPERFRAGS
  eprint
    sfo NOEIG NOOVL NOORBPOP
  end
  fde
    ggapotcfd pw91c
    ggapotxfd pw91x
    pw91k
  end
  fragments
     rho1 t21.emb.rho1 subfrag=active
     rho2 t21.emb.rho2 subfrag=active type=fde
  end
  noprint BAS FUNCTIONS
  Relativity Level=None
  numericalquality good
  scf
    iterations 90
  end
  symmetry NOSYM
  title MODCO: Fragment no.          1; relaxed
  xc
    gga PW91
  end
EndEngine
eor

将生成的*.results/adf.rkf重命名为t21.emb.rho1备用。我们重新整理一下t21文件名：

• 将t21.emb.rho1重命名为fragB1.t21
• 将t21.emb.rho2重命名为fragB2.t21

说明：

1. 这里使用FDE方法，得到了精确的第一个分子中性（fragB1.t21）、第二分子带电的电子结构（fragB2.t21），并考虑了其中一个分子对另一个分子的影响，所发生的电子弛豫
2. 对于简并能级的体系，用户可以在这里对带电片段，指定占据方式，从而达到限定电子、空穴通过哪个简并轨道进行hopping