Contents

  1. Water-Methane : Anisotropic model
    1. Citations
    2. Geometry and multipoles
    3. Polarizability
    4. Potential & Damping
    5. Axis file
    6. Sample Orient command file

Back to Water-Methane Potentials page

Water-Methane : Anisotropic model

Summary:

  1. L4 ISA-DMA model for electrostatics. No damping.
  2. L3, anisotropic damped polarization models

  3. $C_{12}$, isotropic damped dispersion model

  4. Anisotropic 10, 20 and 22c terms on O, anisotropic 10 and 11c terms on water hydrogen, anisotropic 10 term on methane hydrogen, isotropic term only on carbon.
  5. Local axis system for local polarisabilities and short-range anisotropy.

Units: Atomic Units

Citations

Geometry and multipoles

Source: BS-ISA, A+DF $\zeta=0.1$ d-aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8.

H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom 

<code | H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom>
! Multipole moments for H2O
! Based on DF-type : ISA

   O     0.00000000     0.00000000     0.00000000     Type    O      Rank   4
      -0.802223
       0.170838       0.000000       0.000000
      -0.021976       0.000000       0.000000       0.488908       0.000000
      -0.094213       0.000000       0.000000       0.130864       0.000000
                      0.000000       0.000000
      -0.378289       0.000000       0.000000       0.442066       0.000000
                      0.000000       0.000000       0.085999       0.000000

  H1    -1.45365196     0.00000000    -1.12168732     Type    HW     Rank   4
       0.401111
      -0.005473      -0.030196       0.000000
       0.005352       0.019693       0.000000       0.021928       0.000000
      -0.012700      -0.021306       0.000000      -0.018826       0.000000
                     -0.047698       0.000000
       0.050446      -0.007140       0.000000      -0.076937       0.000000
                     -0.038622       0.000000      -0.086243       0.000000

  H2     1.45365196     0.00000000    -1.12168732     Type    HW     Rank   4
       0.401112
      -0.005473       0.030195       0.000000
       0.005352      -0.019693       0.000000       0.021928       0.000000
      -0.012700       0.021306       0.000000      -0.018826       0.000000
                      0.047698       0.000000
       0.050446       0.007140       0.000000      -0.076937       0.000000
                      0.038622       0.000000      -0.086243       0.000000

Source: BS-ISA, A+DF $\zeta=0.1$ aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8.

CH4_aTZ_B+DF_z0.1_aTZset2_L4.mom 

<code | CH4_aTZ_B+DF_z0.1_aTZset2_L4.mom>
! Multipole moments for CH4
! Based on DF-type : ISA
   C     0.00000000     0.00000000     0.00000000     Type    C      Rank   4
      -0.413530
      -0.000094       0.000000      -0.000333
      -0.000072       0.000000       0.000048       0.000132       0.000000
       0.129917       0.000000       0.111463      -0.099948       0.000000
                      0.000000       0.143096
       0.659155       0.000000       1.967992       0.986644       0.000000
                      0.000000      -2.231196       1.302589       0.000000

  H1     0.00000000     2.07703578     0.00000000     Type    H      Rank   4
       0.103598
      -0.000019       0.000000       0.035237
      -0.001059       0.000000       0.000029      -0.001804       0.000000
      -0.114429       0.000000      -0.109851       0.088540       0.000000
                      0.000000      -0.142021
       0.000000       0.000000       0.000000       0.000000       0.000000
                      0.000000       0.000000       0.000000       0.000000

  H2     1.69589261    -0.69234525     0.97912406     Type    H      Rank   4
       0.103383
       0.016666       0.028951      -0.011810
      -0.000356       0.001404      -0.000601       0.000980      -0.000912
      -0.122233       0.000983      -0.099495       0.097680      -0.008787
                      0.003707      -0.136968
       0.000000       0.000000       0.000000       0.000000       0.000000
                      0.000000       0.000000       0.000000       0.000000

  H3    -1.69589261    -0.69234525     0.97912406     Type    H      Rank   4
       0.103383
       0.016666      -0.028951      -0.011810
      -0.000356      -0.001404      -0.000601       0.000980       0.000912
      -0.122233      -0.000983      -0.099495       0.097680       0.008787
                     -0.003707      -0.136968
       0.000000       0.000000       0.000000       0.000000       0.000000
                      0.000000       0.000000       0.000000       0.000000

  H4     0.00000000    -0.69234525    -1.95824810     Type    H      Rank   4
       0.103166
      -0.033641       0.000000      -0.011861
       0.001852       0.000000       0.001114      -0.000380       0.000000
      -0.125631       0.000000      -0.111273       0.091633       0.000000
                      0.000000      -0.127733
       0.000000       0.000000       0.000000       0.000000       0.000000
                      0.000000       0.000000       0.000000       0.000000

Polarizability

Source: WSM L3,aniso. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8.

H2O_daTZ_ref_wt4_L3_static.pol 

<code | H2O_daTZ_ref_wt4_L3_static.pol>
# Static polarizabilities

O O
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  5.8757934      0.0000000      0.0000000     -3.3897288      0.0000000    
  0.0000000      2.8974678      0.0000000     -3.6365435      0.0000000    
  0.0000000     -8.6221441      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      6.5000178      0.0000000      0.0000000      3.2732374    
  0.0000000      0.0000000      0.0000000      0.0000000      13.822410    
  0.0000000      0.0000000      0.0000000     -14.844736      0.0000000    
  0.000  0.0000000      0.0000000      5.6509062      0.0000000      0.0000000    
 -2.1500681      0.0000000      0.0000000      0.0000000      0.0000000    
 -4.5122123      0.0000000      0.0000000      0.0000000     -17.489275    
  0.000 -3.3897288      0.0000000      0.0000000      18.858820      0.0000000    
  0.0000000      15.067780      0.0000000     0.78561129     0.82200040    
  0.0000000      1.4633191      0.0000000     0.16764731      0.0000000    
  0.000  0.0000000      3.2732374      0.0000000      0.0000000      20.911721    
  0.0000000     -.61418394E-01  0.0000000     -.80603401     -4.1039635    
  0.0000000     0.35142101      0.0000000     -7.1092025      0.0000000    
  0.000  0.0000000      0.0000000     -2.1500681      0.0000000      0.0000000    
  33.301433      0.0000000      0.0000000      0.0000000      0.0000000    
  10.990663      0.0000000      0.0000000      0.0000000     -19.790110    
  0.000  2.8974678      0.0000000      0.0000000      15.067780     -.61418394E-01
  0.0000000      24.904919      0.0000000      20.262685     -1.0083506    
  0.0000000     0.41659226      0.0000000     -.30892309      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      22.772251      0.0000000      0.0000000    
  0.0000000      0.0000000     -14.019709      0.0000000      0.0000000    
  0.000 -3.6365435      0.0000000      0.0000000     0.78561129     -.80603401    
  0.0000000      20.262685      0.0000000      252.01573      2.7351932    
  0.0000000      49.573411      0.0000000      1.4971095      0.0000000    
  0.000  0.0000000      13.822410      0.0000000     0.82200040     -4.1039635    
  0.0000000     -1.0083506      0.0000000      2.7351932      207.33784    
  0.0000000     -3.4739037      0.0000000      38.493651      0.0000000    
  0.000  0.0000000      0.0000000     -4.5122123      0.0000000      0.0000000    
  10.990663      0.0000000      0.0000000      0.0000000      0.0000000    
  285.22531      0.0000000      0.0000000      0.0000000      6.3765611    
  0.000 -8.6221441      0.0000000      0.0000000      1.4633191     0.35142101    
  0.0000000     0.41659226      0.0000000      49.573411     -3.4739037    
  0.0000000      236.30645      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000     -14.019709      0.0000000      0.0000000    
  0.0000000      0.0000000      279.81398      0.0000000      0.0000000    
  0.000  0.0000000     -14.844736      0.0000000     0.16764731     -7.1092025    
  0.0000000     -.30892309      0.0000000      1.4971095      38.493651    
  0.0000000      0.0000000      0.0000000      283.47721      0.0000000    
  0.000  0.0000000      0.0000000     -17.489275      0.0000000      0.0000000    
 -19.790110      0.0000000      0.0000000      0.0000000      0.0000000    
  6.3765611      0.0000000      0.0000000      0.0000000      244.53973    

H1 H1
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  1.7817493     0.37455169E-01  0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000 0.37455169E-01  1.8285965      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      1.7477126      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    

H2 H2
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  1.7817493     0.37455169E-01  0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000 0.37455169E-01  1.8285965      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      1.7477126      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000

CH4_daTZ_ref_wt4_L3_static.pol 

<code | CH4_daTZ_ref_wt4_L3_static.pol>
# Static polarizabilities

C C
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  5.8065524      0.0000000      0.0000000      13.751560      0.0000000    
 0.20723762E-01 -.31357044E-01  0.0000000      17.116401      0.0000000    
 -.16966915E-01 -.31550471E-01  0.0000000      0.0000000      18.855072    
  0.000  0.0000000      5.8124463      0.0000000      0.0000000     -7.9232893    
  0.0000000      0.0000000     -11.141826      0.0000000     -10.072684    
  0.0000000      0.0000000      22.900059     -.21055731      0.0000000    
  0.000  0.0000000      0.0000000      5.8087242      0.0000000      0.0000000    
 -7.9479926     -11.250549      0.0000000     -.16131281      0.0000000    
 -10.437666      22.675566      0.0000000      0.0000000     -.51220132    
  0.000  13.751560      0.0000000      0.0000000      48.126365      0.0000000    
 0.16489452     0.84121334E-01  0.0000000     -14.295966      0.0000000    
  2.7314899     0.45825582      0.0000000      0.0000000     -17.765002    
  0.000  0.0000000     -7.9232893      0.0000000      0.0000000      28.828128    
  0.0000000      0.0000000      13.625172      0.0000000     -4.3430588    
  0.0000000      0.0000000      11.365481     0.39175720      0.0000000    
  0.000 0.20723762E-01  0.0000000     -7.9479926     0.16489452      0.0000000    
  28.659115      14.066607      0.0000000     0.54044578      0.0000000    
 -8.6504498      10.040091      0.0000000      0.0000000     -.31297283    
  0.000 -.31357044E-01  0.0000000     -11.250549     0.84121334E-01  0.0000000    
  14.066607      38.404614      0.0000000     -.14704728      0.0000000    
 -5.8764630      17.115600      0.0000000      0.0000000     -.42313078    
  0.000  0.0000000     -11.141826      0.0000000      0.0000000      13.625172    
  0.0000000      0.0000000      38.571126      0.0000000     -7.6608001    
  0.0000000      0.0000000      13.821085     -.81694747      0.0000000    
  0.000  17.116401      0.0000000     -.16131281     -14.295966      0.0000000    
 0.54044578     -.14704728      0.0000000      1030.0176      0.0000000    
 -3.4409967      10.999123      0.0000000      0.0000000      94.227132    
  0.000  0.0000000     -10.072684      0.0000000      0.0000000     -4.3430588    
  0.0000000      0.0000000     -7.6608001      0.0000000      1018.1065    
  0.0000000      0.0000000     -52.070129      6.7006551      0.0000000    
  0.000 -.16966915E-01  0.0000000     -10.437666      2.7314899      0.0000000    
 -8.6504498     -5.8764630      0.0000000     -3.4409967      0.0000000    
  986.27409     -54.898302      0.0000000      0.0000000     -2.7669889    
  0.000 -.31550471E-01  0.0000000      22.675566     0.45825582      0.0000000    
  10.040091      17.115600      0.0000000      10.999123      0.0000000    
 -54.898302      1115.0271      0.0000000      0.0000000     -10.346532    
  0.000  0.0000000      22.900059      0.0000000      0.0000000      11.365481    
  0.0000000      0.0000000      13.821085      0.0000000     -52.070129    
  0.0000000      0.0000000      1107.9736      20.421240      0.0000000    
  0.000  0.0000000     -.21055731      0.0000000      0.0000000     0.39175720    
  0.0000000      0.0000000     -.81694747      0.0000000      6.7006551    
  0.0000000      0.0000000      20.421240      984.05994      0.0000000    
  0.000  18.855072      0.0000000     -.51220132     -17.765002      0.0000000    
 -.31297283     -.42313078      0.0000000      94.227132      0.0000000    
 -2.7669889     -10.346532      0.0000000      0.0000000      1026.3990    

H1 H1
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.6739317      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      3.0704533      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      3.0780352      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    

H2 H2
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.6739317      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      3.0704533      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      3.0780352      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    

H3 H3
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.6739317      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      3.0704533      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      3.0780352      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    

H4 H4
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.6739317      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      3.0704533      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      3.0780352      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000

Potential & Damping

Tang-Toennies damping on dispersion model. Single dispersion damping coefficient and single induction damping coefficient.

CH4-H2O-aniso.pot 

<code| CH4-H2O-aniso.pot>
 ! Damping
   Dispersion damping factor 1.88
   Induction damping factor 1.35
 ! Pair potential
C  O           rho       alpha          C6                     C7             C8             C9             C10            C11            C12
   00 00 0   5.375834    2.106968        16.90574             0.0          497.2595         0.0          24469.86         0.0          668674.5
   00 10 1  -0.015507
   00 20 2  -0.064900
   00 22c 2  -0.151909
END
C  HW           rho       alpha          C6               C7             C8             C9             C10
   00 00 0   4.769332    1.539480         4.77852        0.0          87.49391         0.0          4100.564
   00 10 1  -0.100053
   00 11c 1   0.081363
END
H  O           rho       alpha          C6                      C7             C8             C9             C10
   00 00 0   5.265648    1.756528         8.09713              0.0          85.56545         0.0          1658.857
   00 10 1  -0.002486
   10 00 1  -0.331392
   00 20 2   0.015588
   00 22c 2  -0.144187
END
H  HW           rho       alpha          C6
   00 00 0   4.109502    1.890521         2.47039
   00 10 1  -0.292882
   00 11c 1   0.009255
   10 00 1  -0.238494
END

Axis file

The local, anisotropic polarizabilities and the short-range anisotropy are defined in the local axis frame defined as follows:

H2O.axes 

<code| H2O.axes>
Axes
  O  z between H1 and H2  x from H1 to H2
  H1 z from O to H1       x from H1 to H2
  H2 z from O to H2       x from H2 to H1
End

CH4.axes 

<code| CH4.axes>
Axes
  C  z from C to H1       x from H3 to H2
  H1 z from C to H1       x from H3 to H2
  H2 z from C to H2       x from H4 to H1
  H3 z from C to H3       x from H1 to H4
  H4 z from C to H4       x from H2 to H3
End

Sample Orient command file

You will need the above files present in the directory as they are **included** into this Orient file.

Orient version: 4.7/4.8

CH4-H2O-aniso.ornt 

<code | CH4-H2O-aniso.ornt>

UNITS BOHR

Parameters
      Sites    20  polarizable     20
      S-functions 50000
      Alphas 50000
      Parameter-sets 50000
      Pairs 100000
End

Types
      C          Z     6
      H          Z     1
      O          Z     8
      HW         Z     1
End

Variables
   Rx 0.0 B
   Ry 0.0 B
   Rz 0.0 B
   alpha 0.0 D
   Nx 0.0
   Ny 0.0
   Nz 0.0
   Index 0
End

Molecule  CH4 at  0.0 0.0 0.0 rotated by 0.0 about 1.0 0.0 0.0
  #include CH4_aTZ_B+DF_z0.1_aTZset2_L4.mom
End
Edit CH4
   #include CH4.axes
   Bonds Auto
End
Polarizabilities for CH4
  ! Assumed that the pols are in the local-axes
  ! So they are read after axes are defined
  Read rank 3
    #include CH4_daTZ_ref_wt4_L3_static.pol
  End
  Limit rank 3 for C H1 H2 H3 H4
End


Molecule  H2O at  Rx  Ry  Rz ROTATED BY alpha ABOUT Nx  Ny  Nz
  #include H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom
End
Edit H2O
   #include H2O.axes
   Bonds Auto
End
Polarizabilities for H2O
  ! Assumed that the pols are in the local-axes
  ! So they are read after axes are defined
  Read rank 3
   #include H2O_daTZ_ref_wt4_L3_static.pol
  End
  Limit rank 3 for O H1 H2
End

Pairs
 #include CH4-H2O-aniso.pot
End
Units Bohr kJ/mol

Switch Induce On Iterate On
Options
   Induction Iterations 100
   Convergence 1e-12
End

Energy Table Format f12.6 Print es er ind disp total
   Variables
   Index   Rx   Ry   Rz   alpha  Nx  Ny  Nz
    3       0.00000000      -5.23172000       0.10250400     152.84713000       0.68617877      -0.68617877       0.24148992
    4       0.00000000      -5.55870250       0.10891050     152.84713000       0.68617877      -0.68617877       0.24148992
    5       0.00000000      -5.88568500       0.11531700     152.84713000       0.68617877      -0.68617877       0.24148992
    6       0.00000000      -6.21266750       0.12172350     152.84713000       0.68617877      -0.68617877       0.24148992
    7       0.00000000      -6.40885700       0.12556740     152.84713000       0.68617877      -0.68617877       0.24148992
    8       0.00000000      -6.53965000       0.12813000     152.84713000       0.68617877      -0.68617877       0.24148992
    9       0.00000000      -6.67044300       0.13069260     152.84713000       0.68617877      -0.68617877       0.24148992
   10       0.00000000      -6.86663250       0.13453650     152.84713000       0.68617877      -0.68617877       0.24148992
   11       0.00000000      -7.19361500       0.14094300     152.84713000       0.68617877      -0.68617877       0.24148992
   12       0.00000000      -7.52059750       0.14734950     152.84713000       0.68617877      -0.68617877       0.24148992
   13       0.00000000      -7.84758000       0.15375600     152.84713000       0.68617877      -0.68617877       0.24148992
   14       0.00000000      -8.50154500       0.16656900     152.84713000       0.68617877      -0.68617877       0.24148992
   15       0.00000000      -9.15551000       0.17938200     152.84713000       0.68617877      -0.68617877       0.24148992
End


Finish

Output should end with

end of output 

<code | end of output>
         Rx         Ry         Rz      alpha         Nx         Ny         Nz      Index      es         er         ind        disp       total
    3.00000    0.00000   -5.23172    0.10250  152.84713    0.68618   -0.68618    0.24149   -7.012829   60.618284   -4.315212  -28.072217   21.218025
    4.00000    0.00000   -5.55870    0.10891  152.84713    0.68618   -0.68618    0.24149   -5.541818   35.272092   -2.951140  -19.688122    7.091011
    5.00000    0.00000   -5.88568    0.11532  152.84713    0.68618   -0.68618    0.24149   -4.327969   20.458088   -2.044455  -13.863636    0.222028
    6.00000    0.00000   -6.21267    0.12172  152.84713    0.68618   -0.68618    0.24149   -3.370476   11.839786   -1.433161   -9.817720   -2.781571
    7.00000    0.00000   -6.40886    0.12557  152.84713    0.68618   -0.68618    0.24149   -2.903025    8.521615   -1.164327   -8.008170   -3.553907
    8.00000    0.00000   -6.53965    0.12813  152.84713    0.68618   -0.68618    0.24149   -2.629887    6.842566   -1.015988   -7.002021   -3.805330
    9.00000    0.00000   -6.67044    0.13069  152.84713    0.68618   -0.68618    0.24149   -2.384213    5.493704   -0.888106   -6.130421   -3.909036
   10.00000    0.00000   -6.86663    0.13454  152.84713    0.68618   -0.68618    0.24149   -2.061384    3.951602   -0.728208   -5.035404   -3.873393
   11.00000    0.00000   -7.19362    0.14094  152.84713    0.68618   -0.68618    0.24149   -1.625481    2.281578   -0.527686   -3.654768   -3.526357
   12.00000    0.00000   -7.52060    0.14735  152.84713    0.68618   -0.68618    0.24149   -1.290422    1.317624   -0.386598   -2.679249   -3.038645
   13.00000    0.00000   -7.84758    0.15376  152.84713    0.68618   -0.68618    0.24149   -1.031699    0.761365   -0.286358   -1.984750   -2.541441
   14.00000    0.00000   -8.50155    0.16657  152.84713    0.68618   -0.68618    0.24149   -0.673702    0.254917   -0.162314   -1.124827   -1.705926
   15.00000    0.00000   -9.15551    0.17938  152.84713    0.68618   -0.68618    0.24149   -0.452179    0.085778   -0.095950   -0.665209   -1.127561

AJMPublic/potentials/water-methane/aniso (last edited 2021-04-07 22:06:58 by bsw388)