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[[ajm/potentials/methane|Back to Methane Potentials page]] [[AJMPublic/potentials/methane|Back to Methane Potentials page]]

Contents

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

Back to Methane Potentials page

Methane : Anisotropic model

Summary:

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

  3. $C_{6}$, isotropic damped dispersion model

  4. Anisotropic 10 terms on H, isotropic terms only on carbon.
  5. Local axis system for local polarisabilities and short-range anisotropy.

Units: Atomic Units

Citations

  • A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Theory//

Geometry and multipoles

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.

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

Dispersion coefficients fitted using Orient. Tang-Toennies damping. Single dispersion damping coefficient, single induction damping coefficient.

CH4-aniso.pot 

<code| CH4-aniso.pot>
      ! Pair-Potential: Atom-Atom Potential
      ! Damping
   Dispersion damping factor 1.93
   H  C
     Induction  damping factor 1.93
   End
   C  C
     Induction  damping factor 1.93
   End
   H  H
     Induction  damping factor 1.93
   End
 ! potential terms
C  C           rho       alpha          C6
   00 00 0   5.552955    2.179220        22.07923
END
C  H           rho       alpha          C6
   00 00 0   4.186650    1.898729        10.09522
   00 10 1  -0.204299
END
H  C           rho       alpha          C6
   00 00 0   4.186650    1.898729        10.09522
   10 00 1  -0.204299
END
H  H           rho       alpha          C6
   00 00 0   4.782582    1.647922         4.87260
   00 10 1  -0.275546
   10 00 1  -0.275546
END

Axis file

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

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_2-aniso.ornt 

<code | CH4_2-aniso.ornt>

UNITS BOHR

Parameters
      Sites     100 polarizable     100
      S-functions 50000
      Alphas 50000
      Parameter-sets 50000
      Pairs 100000
      Molecules 10
End

Types
       C         Z     6
       H         Z     1
End

Variables
  Rx   10.0 B
  Ry    0.0 B
  Rz    0.0 B
  alpha 0.0 D
  Nx    0.0
  Ny    0.0
  Nz    1.0
  Index  0
End

Molecule  CH4_A at  0 0 0 rotated by 0  about 0 0 1
  #include CH4_aTZ_B+DF_z0.1_aQZset2_L4.mom
End
  Edit CH4_A
   #include CH4.axes
   Bonds Auto
End
 Polarizabilities for CH4_A
   ! 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  CH4_B at  Rx Ry Rz rotated by alpha  about Nx Ny Nz
  #include CH4_aTZ_B+DF_z0.1_aQZset2_L4.mom
End
  Edit CH4_B
   #include CH4.axes
   Bonds Auto
End
 Polarizabilities for CH4_B
   ! 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

Pairs
   #include ./CH4-aniso.pot
End

Units Bohr kJ/mol

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

Units Bohr kJ/mol

Comment "Energy calculation"
Energy Table Format e15.7 Print es er ind disp total
  Variables
  Index   Rx   Ry   Rz   alpha  Nx  Ny  Nz
    2       0.00   -4.20   0.00    180    1.000   0.000   0.000
    3       0.00   -4.90   0.00    180    1.000   0.000   0.000
    4       0.00   -5.60   0.00    180    1.000   0.000   0.000
    5       0.00   -6.30   0.00    180    1.000   0.000   0.000
    6       0.00   -6.65   0.00    180    1.000   0.000   0.000
    7       0.00   -7.00   0.00    180    1.000   0.000   0.000
    8       0.00   -7.35   0.00    180    1.000   0.000   0.000
    9       0.00   -7.70   0.00    180    1.000   0.000   0.000
   10       0.00   -8.40   0.00    180    1.000   0.000   0.000
   11       0.00   -9.10   0.00    180    1.000   0.000   0.000
   12       0.00   -9.80   0.00    180    1.000   0.000   0.000
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
    2.00000    0.00000   -4.20000    0.00000  180.00000    1.00000    0.00000    0.00000    0.775198  235.432348   -3.684257  -60.450602  172.072686
    3.00000    0.00000   -4.90000    0.00000  180.00000    1.00000    0.00000    0.00000    0.741288   76.575071   -0.841305  -30.904873   45.570180
    4.00000    0.00000   -5.60000    0.00000  180.00000    1.00000    0.00000    0.00000    0.503309   24.954834   -0.225275  -15.948023    9.284845
    5.00000    0.00000   -6.30000    0.00000  180.00000    1.00000    0.00000    0.00000    0.317402    8.132882   -0.069603   -8.440580   -0.059899
    6.00000    0.00000   -6.65000    0.00000  180.00000    1.00000    0.00000    0.00000    0.250202    4.641269   -0.040585   -6.218482   -1.367596
    7.00000    0.00000   -7.00000    0.00000  180.00000    1.00000    0.00000    0.00000    0.197152    2.647716   -0.024349   -4.624501   -1.803982
    8.00000    0.00000   -7.35000    0.00000  180.00000    1.00000    0.00000    0.00000    0.155578    1.509804   -0.014993   -3.472697   -1.822307
    9.00000    0.00000   -7.70000    0.00000  180.00000    1.00000    0.00000    0.00000    0.123099    0.860529   -0.009452   -2.633554   -1.659377
   10.00000    0.00000   -8.40000    0.00000  180.00000    1.00000    0.00000    0.00000    0.077913    0.279126   -0.003999   -1.559318   -1.206277
   11.00000    0.00000   -9.10000    0.00000  180.00000    1.00000    0.00000    0.00000    0.050164    0.090352   -0.001817   -0.958023   -0.819324
   12.00000    0.00000   -9.80000    0.00000  180.00000    1.00000    0.00000    0.00000    0.032895    0.029188   -0.000877   -0.608855   -0.547649

AJMPublic/potentials/methane/aniso (last edited 2021-04-07 22:05:34 by bsw388)