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Pyridine : Model(3)

Summary:

  1. L4 ISA-DMA model for electrostatics. No damping.
  2. L2, anisotropic damped polarization model
  3. $C_{12}$, isotropic damped dispersion model

  4. Born-Mayer: All atoms anisotropic.
  5. Local axis system for local polarizabilities 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.

pyr.mom

<code | pyr.mom>
! Multipole moments for pyridine
! Based on DF-type : ISA
 
  H1    -3.87454677     2.40829326     0.00000000     Type   H1      Rank   4
       0.061471
       0.000000      -0.050749       0.036166
      -0.033021       0.000000       0.000000      -0.046058       0.050787
       0.000000       0.192664      -0.108250       0.000000       0.000000
                      0.000098       0.062916
      -0.185895       0.000000       0.000000       0.090360      -0.212359
                      0.000000       0.000000      -0.009016       0.017231
 
  H2    -4.05745524    -2.27382980     0.00000000     Type   H2      Rank   4
       0.139293
       0.000000      -0.035408      -0.018515
      -0.014446       0.000000       0.000000      -0.038619      -0.057252
       0.000000       0.206783       0.106450       0.000000       0.000000
                     -0.013135      -0.058056
      -0.213268       0.000000       0.000000       0.120076       0.161027
                      0.000000       0.000000      -0.001913       0.001330
 
  H3     0.00000000    -4.70080300     0.00000000     Type   H3      Rank   4
       0.097072
       0.000000       0.000000      -0.049607
      -0.027536       0.000000       0.000000       0.070457       0.000000
       0.000000      -0.000003       0.231686       0.000000       0.000000
                     -0.000002       0.042166
      -0.205392       0.000000       0.000000      -0.227994       0.000001
                      0.000000       0.000000       0.024111      -0.000007
 
  H4     4.05745524    -2.27382980     0.00000000     Type   H2      Rank   4
       0.139293
       0.000000       0.035413      -0.018518
      -0.014447       0.000000       0.000000      -0.038618       0.057251
       0.000000      -0.206778       0.106446       0.000000       0.000000
                      0.013136      -0.058050
      -0.213274       0.000000       0.000000       0.120080      -0.161035
                      0.000000       0.000000      -0.001911      -0.001315
 
  H5     3.87454677     2.40829326     0.00000000     Type   H1      Rank   4
       0.061469
       0.000000       0.050756       0.036171
      -0.033021       0.000000       0.000000      -0.046058      -0.050784
       0.000000      -0.192662      -0.108244       0.000000       0.000000
                     -0.000097       0.062914
      -0.185896       0.000000       0.000000       0.090361       0.212361
                      0.000000       0.000000      -0.009015      -0.017239
 
   N     0.00000000     2.61319624     0.00000000     Type    N      Rank   4
      -0.449971
       0.000000       0.000001      -0.244265
       0.045510       0.000000       0.000000       0.316527       0.000011
       0.000000       0.000032      -0.504088       0.000000       0.000000
                      0.000004       1.475723
      -0.382475       0.000000       0.000000       0.396937       0.000017
                      0.000000       0.000000      -0.831627      -0.000005
 
  C1    -2.14372406     1.30476509     0.00000000     Type   C1      Rank   4
       0.228761
       0.000000       0.130985       0.026047
      -0.129155       0.000000       0.000000       0.019084       0.064717
       0.000000       0.408435       0.163515       0.000000       0.000000
                     -0.058246       0.913013
      -1.652743       0.000000       0.000000      -0.054676       0.500720
                      0.000000       0.000000      -0.031698      -0.726274
 
  C2    -2.24974336    -1.31486189     0.00000000     Type   C2      Rank   4
      -0.268306
       0.000000       0.053328       0.000501
      -0.145870       0.000000       0.000000       0.043185       0.136925
       0.000000       0.173628       0.017677       0.000000       0.000000
                     -0.180072      -0.354243
      -0.910322       0.000000       0.000000       0.042759      -0.104278
                      0.000000       0.000000      -0.107168       0.564049
 
  C3     0.00000000    -2.65300899     0.00000000     Type   C3      Rank   4
       0.030478
       0.000000       0.000002       0.062223
      -0.103883       0.000000       0.000000      -0.037043      -0.000025
       0.000000       0.000072       0.289346       0.000000       0.000000
                      0.000034       0.842877
      -1.365969       0.000000       0.000000       0.368386      -0.000090
                      0.000000       0.000000       1.137529       0.000040
 
  C4     2.24974336    -1.31486189     0.00000000     Type   C2      Rank   4
      -0.268316
       0.000000      -0.053314       0.000497
      -0.145815       0.000000       0.000000       0.043213      -0.136935
       0.000000      -0.173576       0.017727       0.000000       0.000000
                      0.180015      -0.354040
      -0.910243       0.000000       0.000000       0.042858       0.104270
                      0.000000       0.000000      -0.107146      -0.564034
 
  C5     2.14372406     1.30476509     0.00000000     Type   C1      Rank   4
       0.228755
       0.000000      -0.130972       0.026056
      -0.129109       0.000000       0.000000       0.019114      -0.064710
       0.000000      -0.408369       0.163502       0.000000       0.000000
                      0.058243       0.912796
      -1.652630       0.000000       0.000000      -0.054614      -0.500771
                      0.000000       0.000000      -0.031678       0.726285

Polarizability

Source: WSM L2,aniso. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8.

pyr.pol

<code | pyr.pol>
H1 H1
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.2316382      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      2.4156972     -.22318579E-01  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000     -.22318579E-01  2.0046187      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    
  0.000  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    
  0.000  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    

H2 H2
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.2388144      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      2.3548012     0.50317221E-01  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000     0.50317221E-01  1.8992694      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    
  0.000  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    
  0.000  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    

H3 H3
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.5781289      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      2.1215214     -.56412277E-02  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000     -.56412277E-02  2.2819635      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    
  0.000  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    
  0.000  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    

H4 H4
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.2388144      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      2.3548012     0.50317221E-01  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000     0.50317221E-01  1.8992694      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    
  0.000  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    
  0.000  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    

H5 H5
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  2.2316382      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      2.4156972     -.22318579E-01  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000     -.22318579E-01  2.0046187      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    
  0.000  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    
  0.000  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    

N N
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  5.6117936      0.0000000      0.0000000      0.0000000     -2.4934605      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      6.1970106     0.24617859E-02 -10.873898      0.0000000      0.0000000     -11.665028     0.51887896E-01
  0.000  0.0000000     0.24617859E-02  9.9893896     0.16132420      0.0000000      0.0000000     -.24444527E-01 -9.4983833    
  0.000  0.0000000     -10.873898     0.16132420     -26.210613      0.0000000      0.0000000     -64.884695     0.18624436E-02
  0.000 -2.4934605      0.0000000      0.0000000      0.0000000      75.066076      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      27.316251      0.0000000      0.0000000    
  0.000  0.0000000     -11.665028     -.24444527E-01 -64.884695      0.0000000      0.0000000      153.61949      1.0859603    
  0.000  0.0000000     0.51887896E-01 -9.4983833     0.18624436E-02  0.0000000      0.0000000      1.0859603      65.545407    

C1 C1
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  4.1193137      0.0000000      0.0000000      0.0000000     -.59320780     0.93433876      0.0000000      0.0000000    
  0.000  0.0000000      9.7082826     0.41541814     -2.9630258      0.0000000      0.0000000     -15.730518     0.65287605    
  0.000  0.0000000     0.41541814      12.349568     -1.0267406      0.0000000      0.0000000     -.70477188     -22.907408    
  0.000  0.0000000     -2.9630258     -1.0267406     -5.6743461      0.0000000      0.0000000     -71.954047      5.6376711    
  0.000 -.59320780      0.0000000      0.0000000      0.0000000      45.256011     -.39524730      0.0000000      0.0000000    
  0.000 0.93433876      0.0000000      0.0000000      0.0000000     -.39524730      81.689419      0.0000000      0.0000000    
  0.000  0.0000000     -15.730518     -.70477188     -71.954047      0.0000000      0.0000000      200.38429     -8.1999950    
  0.000  0.0000000     0.65287605     -22.907408      5.6376711      0.0000000      0.0000000     -8.1999950      127.14896    

C2 C2
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  4.7079872      0.0000000      0.0000000      0.0000000     -3.9455657     -.25416260      0.0000000      0.0000000    
  0.000  0.0000000      9.2682371     -.45276366     -3.8593903      0.0000000      0.0000000     -14.766848     -.35493682    
  0.000  0.0000000     -.45276366      11.734545      1.8157185      0.0000000      0.0000000      1.5172980     -21.295069    
  0.000  0.0000000     -3.8593903      1.8157185     -.28393985E-01  0.0000000      0.0000000     -74.227151     -11.153322    
  0.000 -3.9455657      0.0000000      0.0000000      0.0000000      71.359041      4.7985648      0.0000000      0.0000000    
  0.000 -.25416260      0.0000000      0.0000000      0.0000000      4.7985648      50.841570      0.0000000      0.0000000    
  0.000  0.0000000     -14.766848      1.5172980     -74.227151      0.0000000      0.0000000      190.79897     -4.3766038    
  0.000  0.0000000     -.35493682     -21.295069     -11.153322      0.0000000      0.0000000     -4.3766038      108.07458    

C3 C3
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  4.6692051      0.0000000      0.0000000      0.0000000     -4.7778237      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      10.035232     -.25513230E-01 -5.2443541      0.0000000      0.0000000     -16.084418     0.20419773    
  0.000  0.0000000     -.25513230E-01  11.929699     -.31835042      0.0000000      0.0000000     -.23951697     -24.841024    
  0.000  0.0000000     -5.2443541     -.31835042     -12.223808      0.0000000      0.0000000     -83.502505     0.35154537E-01
  0.000 -4.7778237      0.0000000      0.0000000      0.0000000      65.734164      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      51.890831      0.0000000      0.0000000    
  0.000  0.0000000     -16.084418     -.23951697     -83.502505      0.0000000      0.0000000      210.34051      1.9209821    
  0.000  0.0000000     0.20419773     -24.841024     0.35154537E-01  0.0000000      0.0000000      1.9209821      117.84804    

C4 C4
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  4.7079872      0.0000000      0.0000000      0.0000000     -3.9455657     -.25416260      0.0000000      0.0000000    
  0.000  0.0000000      9.2682371     -.45276366     -3.8593903      0.0000000      0.0000000     -14.766848     -.35493682    
  0.000  0.0000000     -.45276366      11.734545      1.8157185      0.0000000      0.0000000      1.5172980     -21.295069    
  0.000  0.0000000     -3.8593903      1.8157185     -.28393985E-01  0.0000000      0.0000000     -74.227151     -11.153322    
  0.000 -3.9455657      0.0000000      0.0000000      0.0000000      71.359041      4.7985648      0.0000000      0.0000000    
  0.000 -.25416260      0.0000000      0.0000000      0.0000000      4.7985648      50.841570      0.0000000      0.0000000    
  0.000  0.0000000     -14.766848      1.5172980     -74.227151      0.0000000      0.0000000      190.79897     -4.3766038    
  0.000  0.0000000     -.35493682     -21.295069     -11.153322      0.0000000      0.0000000     -4.3766038      108.07458    

C5 C5
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.000  4.1193137      0.0000000      0.0000000      0.0000000     -.59320780     0.93433876      0.0000000      0.0000000    
  0.000  0.0000000      9.7082826     0.41541814     -2.9630258      0.0000000      0.0000000     -15.730518     0.65287605    
  0.000  0.0000000     0.41541814      12.349568     -1.0267406      0.0000000      0.0000000     -.70477188     -22.907408    
  0.000  0.0000000     -2.9630258     -1.0267406     -5.6743461      0.0000000      0.0000000     -71.954047      5.6376711    
  0.000 -.59320780      0.0000000      0.0000000      0.0000000      45.256011     -.39524730      0.0000000      0.0000000    
  0.000 0.93433876      0.0000000      0.0000000      0.0000000     -.39524730      81.689419      0.0000000      0.0000000    
  0.000  0.0000000     -15.730518     -.70477188     -71.954047      0.0000000      0.0000000      200.38429     -8.1999950    
  0.000  0.0000000     0.65287605     -22.907408      5.6376711      0.0000000      0.0000000     -8.1999950      127.14896   

Potential & Damping

Model(3) : Tang-Toennies damping. Single damping coeff for all sites.

pyr2.pot

<code| pyr2.pot>
      ! Pair-Potential: Atom-Atom Potential
      ! Sites: 
      !      H1 H2 H3 N C1 C2 C3

   Induction  damping factor 0.90
   Dispersion damping factor 1.67

      H1 H1 rho alpha       C6
         00  00    0     0.404352E+01    0.191089E+01    0.448143E+01
         00  11c   1     -0.971320E-01
         00  11s   1      0.340000E-01
         11c 00    1     -0.971320E-01
         11s 00    1      0.340000E-01
      END
      H1 H2 rho alpha       C6
         00  00    0     0.392733E+01    0.188539E+01    0.407846E+01
         00  11c   1     -0.518740E-01
         11c 00    1     -0.971320E-01
         11s 00    1      0.340000E-01
      END
      H1 H3 rho alpha       C6
         00  00    0     0.397875E+01    0.189420E+01    0.381718E+01
         00  11c   1     -0.116449E+00
         11c 00    1     -0.971320E-01
         11s 00    1      0.340000E-01
      END
      H1 N rho alpha       C6      C8      C10
         00  00    0     0.504026E+01    0.176263E+01    0.105226E+02    0.252893E+03    0.538374E+03
         11c 00    1     -0.971320E-01
         11s 00    1      0.340000E-01
         00  22c   2      0.188984E+00
      END
      H1 C1 rho alpha       C6      C8      C10
         00  00    0     0.481001E+01    0.181286E+01    0.773453E+01    0.769835E+02    0.541764E+04
         00  11c   1      0.782410E-01
         00  11s   1      0.401500E-01
         11c 00    1     -0.971320E-01
         11s 00    1      0.340000E-01
         00  20    2      0.132247E+00
      END
      H1 C2 rho alpha       C6      C8      C10
         00  00    0     0.511502E+01    0.166298E+01    0.136862E+02    0.724472E+02    0.457665E+04
         00  11c   1      0.842220E-01
         11c 00    1     -0.971320E-01
         11s 00    1      0.340000E-01
         00  20    2      0.145220E+00
      END
      H1 C3 rho alpha       C6      C8      C10
         00  00    0     0.497376E+01    0.170008E+01    0.959970E+01    0.162148E+03    0.497391E+04
         00  11c   1      0.697980E-01
         11c 00    1     -0.971320E-01
         11s 00    1      0.340000E-01
         00  20    2      0.128052E+00
      END
      H2 H2 rho alpha       C6
         00  00    0     0.385083E+01    0.199407E+01    0.415540E+01
         00  11c   1     -0.518740E-01
         11c 00    1     -0.518740E-01
      END
      H2 H3 rho alpha       C6
         00  00    0     0.393032E+01    0.195109E+01    0.333689E+01
         00  11c   1     -0.116449E+00
         11c 00    1     -0.518740E-01
      END
      H2 N rho alpha       C6      C8      C10
         00  00    0     0.496857E+01    0.179583E+01    0.853742E+01    0.243695E+03    0.496249E+03
         11c 00    1     -0.518740E-01
         00  22c   2      0.188984E+00
      END
      H2 C1 rho alpha       C6      C8      C10
         00  00    0     0.475301E+01    0.181399E+01    0.638698E+01    0.663912E+02    0.426547E+04
         00  11c   1      0.782410E-01
         00  11s   1      0.401500E-01
         11c 00    1     -0.518740E-01
         00  20    2      0.132247E+00
      END
      H2 C2 rho alpha       C6      C8      C10
         00  00    0     0.499959E+01    0.167071E+01    0.876176E+01    0.635194E+02    0.403428E+04
         00  11c   1      0.842220E-01
         11c 00    1     -0.518740E-01
         00  20    2      0.145220E+00
      END
      H2 C3 rho alpha       C6      C8      C10
         00  00    0     0.484024E+01    0.180392E+01    0.798286E+01    0.175868E+03    0.405142E+04
         00  11c   1      0.697980E-01
         11c 00    1     -0.518740E-01
         00  20    2      0.128052E+00
      END
      H3 H3 rho alpha       C6
         00  00    0     0.396721E+01    0.205115E+01    0.174710E+01
         00  11c   1     -0.116449E+00
         11c 00    1     -0.116449E+00
      END
      H3 N rho alpha       C6      C8      C10
         00  00    0     0.501761E+01    0.173412E+01    0.724434E+01    0.174755E+03    0.498458E+03
         11c 00    1     -0.116449E+00
         00  22c   2      0.188984E+00
      END
      H3 C1 rho alpha       C6      C8      C10
         00  00    0     0.488675E+01    0.174662E+01    0.571244E+01    0.620415E+02    0.384384E+04
         00  11c   1      0.782410E-01
         00  11s   1      0.401500E-01
         11c 00    1     -0.116449E+00
         00  20    2      0.132247E+00
      END
      H3 C2 rho alpha       C6      C8      C10
         00  00    0     0.508244E+01    0.166030E+01    0.739897E+01    0.582366E+02    0.348311E+04
         00  11c   1      0.842220E-01
         11c 00    1     -0.116449E+00
         00  20    2      0.145220E+00
      END
      H3 C3 rho alpha       C6      C8      C10
         00  00    0     0.501848E+01    0.176897E+01    0.676252E+01    0.103695E+03    0.344700E+04
         00  11c   1      0.697980E-01
         11c 00    1     -0.116449E+00
         00  20    2      0.128052E+00
      END
      N N rho alpha       C6      C8      C10       C12
         00  00    0     0.591721E+01    0.170833E+01    0.297753E+02    0.829366E+03    0.153754E+05    0.242754E+06
         00  22c   2      0.188984E+00
         22c 00    2      0.188984E+00
      END
      N C1 rho alpha       C6      C8      C10       C12
         00  00    0     0.589951E+01    0.173805E+01    0.223896E+02    0.537460E+03    0.185949E+05    0.794630E+06
         00  11c   1      0.782410E-01
         00  11s   1      0.401500E-01
         00  20    2      0.132247E+00
         22c 00    2      0.188984E+00
      END
      N C2 rho alpha       C6      C8      C10       C12
         00  00    0     0.592776E+01    0.172967E+01    0.315258E+02    0.628490E+03    0.176618E+05    0.738526E+06
         00  11c   1      0.842220E-01
         00  20    2      0.145220E+00
         22c 00    2      0.188984E+00
      END
      N C3 rho alpha       C6      C8      C10       C12
         00  00    0     0.590846E+01    0.183315E+01    0.222476E+02    0.887336E+03    0.255117E+05    0.803352E+06
         00  11c   1      0.697980E-01
         00  20    2      0.128052E+00
         22c 00    2      0.188984E+00
      END
      C1 C1 rho alpha       C6      C8      C10       C12
         00  00    0     0.571408E+01    0.175775E+01    0.962217E+01    0.364270E+03    0.195711E+05    0.748582E+06
         00  11c   1      0.782410E-01
         00  11s   1      0.401500E-01
         11c 00    1      0.782410E-01
         11s 00    1      0.401500E-01
         00  20    2      0.132247E+00
         20  00    2      0.132247E+00
      END
      C1 C2 rho alpha       C6      C8      C10       C12
         00  00    0     0.581652E+01    0.178642E+01    0.121036E+02    0.362202E+03    0.171765E+05    0.736698E+06
         00  11c   1      0.842220E-01
         11c 00    1      0.782410E-01
         11s 00    1      0.401500E-01
         00  20    2      0.145220E+00
         20  00    2      0.132247E+00
      END
      C1 C3 rho alpha       C6      C8      C10       C12
         00  00    0     0.573212E+01    0.180589E+01    0.169648E+02    0.607694E+03    0.290211E+05    0.212523E+06
         00  11c   1      0.697980E-01
         11c 00    1      0.782410E-01
         11s 00    1      0.401500E-01
         00  20    2      0.128052E+00
         20  00    2      0.132247E+00
      END
      C2 C2 rho alpha       C6      C8      C10       C12
         00  00    0     0.600360E+01    0.164972E+01    0.283119E+02    0.433594E+03    0.285614E+05    0.734451E+06
         00  11c   1      0.842220E-01
         11c 00    1      0.842220E-01
         00  20    2      0.145220E+00
         20  00    2      0.145220E+00
      END
      C2 C3 rho alpha       C6      C8      C10       C12
         00  00    0     0.592997E+01    0.170769E+01    0.242004E+02    0.711331E+03    0.311792E+05    0.169183E+06
         00  11c   1      0.697980E-01
         11c 00    1      0.842220E-01
         00  20    2      0.128052E+00
         20  00    2      0.145220E+00
      END
      C3 C3 rho alpha       C6      C8      C10       C12
         00  00    0     0.578247E+01    0.172919E+01    0.227641E+02    0.980233E+03    0.438279E+05    0.116035E+07
         00  11c   1      0.697980E-01
         11c 00    1      0.697980E-01
         00  20    2      0.128052E+00
         20  00    2      0.128052E+00
      END

Axis file

The local, anisotropic polarizabilities and the short-range 22c anisotropy on the nitrogen atom are defined in the local axis frame defined as follows:

pyr.axes

<code| pyr.axes>
Axes
  N   x from C3 to N   y from N  to C1
  C1  x from C1 to H1  y from C1 to C2
  H1  x from C1 to H1  y from C1 to C2
  C5  x from C5 to H5  y from C5 to C4
  H5  x from C5 to H5  y from C5 to C4
  C2  x from C2 to H2  y from C2 to C3
  H2  x from C2 to H2  y from C2 to C3
  C4  x from C4 to H4  y from C4 to C3
  H4  x from C4 to H4  y from C4 to C3
  C3  x from C3 to H3  y from C3 to C4
  H3  x from C3 to H3  y from C3 to C4
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

pyridine_model2.ornt

<code | pyridine_model2.ornt>

UNITS BOHR

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

Types
      H1         Z     1
      H2         Z     1
      H3         Z     1
      H4         Z     1
      H5         Z     1
      N          Z     7
      C1         Z     6
      C2         Z     6
      C3         Z     6
      C4         Z     6
      C5         Z     6
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  pyr1 at  0.0 0.0 0.0 rotated by 0.0  about  0.0 0.0 1.0
  #include ./pyr.mom
End
Edit pyr1
   Limit rank 4 for H1  H2  H3  H4  H5  N   C1  C2  C3  C4  C5
   #include ./pyr.axes
End
Polarizabilities for pyr1
   ! Assumed that the pols are in the local-axes
   ! So they are read after axes are defined
   Read rank 2
     #include ./pyr.pol
   End
   Limit rank 2 for +++
      H1  H2  H3  H4  H5  N   C1  C2  C3  C4   +++
      C5 
End

Molecule  pyr2 at  Rx Ry Rz ROTATED BY alpha ABOUT Nx Ny Nz
  #include ./pyr.mom
End
Edit pyr2
   Limit rank 4 for H1  H2  H3  H4  H5  N   C1  C2  C3  C4  C5
   #include ./pyr.axes
End
Polarizabilities for pyr2
   ! Assumed that the pols are in the local-axes
   ! So they are read after axes are defined
   Read rank 2
     #include ./pyr.pol
   End
   Limit rank 2 for +++
      H1  H2  H3  H4  H5  N   C1  C2  C3  C4   +++
      C5 
End

Pairs
   #include ./pyr2.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
  ! Configs read from file : Min-1-Hb1.geom
!  Minimum    12, energy =       -16.148904 KJ/MOL
!  R-scalings 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.20 1.40
! UNITS  BOHR DEGREE KJ/MOL
    1      -4.62746800       7.42808480      -0.00000080     179.99990900      -0.00000100      -0.00000200      -1.00000000
    2      -4.91668475       7.89234010      -0.00000085     179.99990900      -0.00000100      -0.00000200      -1.00000000
    3      -5.20590150       8.35659540      -0.00000090     179.99990900      -0.00000100      -0.00000200      -1.00000000
    4      -5.49511825       8.82085070      -0.00000095     179.99990900      -0.00000100      -0.00000200      -1.00000000
    5      -5.78433500       9.28510600      -0.00000100     179.99990900      -0.00000100      -0.00000200      -1.00000000
    6      -6.07355175       9.74936130      -0.00000105     179.99990900      -0.00000100      -0.00000200      -1.00000000
    7      -6.36276850      10.21361660      -0.00000110     179.99990900      -0.00000100      -0.00000200      -1.00000000
    8      -6.94120200      11.14212720      -0.00000120     179.99990900      -0.00000100      -0.00000200      -1.00000000
    9      -8.09806900      12.99914840      -0.00000140     179.99990900      -0.00000100      -0.00000200      -1.00000000

End

Finish

Output should end with

end of output

<code | end of output>
Energy calculation
        Rx        Ry        Rz     alpha        Nx        Ny        Nz     Index      es         er         ind        disp       total
    1.00000   -4.62747    7.42808   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.9109696E+02  0.6147690E+03 -0.1770172E+02 -0.1175752E+03  0.3883951E+03
    2.00000   -4.91668    7.89234   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.4978455E+02  0.2411897E+03 -0.1047636E+02 -0.7041092E+02  0.1105179E+03
    3.00000   -5.20590    8.35660   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.3005944E+02  0.9459666E+02 -0.6223133E+01 -0.4216861E+02  0.1614548E+02
    4.00000   -5.49512    8.82085   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.1925548E+02  0.3711401E+02 -0.3738684E+01 -0.2546719E+02 -0.1134734E+02
    5.00000   -5.78433    9.28511   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.1282351E+02  0.1456249E+02 -0.2283189E+01 -0.1560470E+02 -0.1614890E+02
    6.00000   -6.07355    9.74936   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.8783222E+01  0.5711002E+01 -0.1422435E+01 -0.9743868E+01 -0.1423852E+02
    7.00000   -6.36277   10.21362   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.6147458E+01  0.2237116E+01 -0.9062716E+00 -0.6219195E+01 -0.1103581E+02
    8.00000   -6.94120   11.14213   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.3160826E+01  0.3414171E+00 -0.3954515E+00 -0.2722994E+01 -0.5937855E+01
    9.00000   -8.09807   12.99915   -0.00000  179.99991   -0.00000   -0.00000   -1.00000 -0.9375720E+00  0.7744362E-02 -0.9971207E-01 -0.6914430E+00 -0.1720983E+01

AJMPublic/potentials/pyridine-model3 (last edited 2021-03-31 15:33:19 by bsw388)