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$\begingroup$

Following this question, I am interested now in plotting the electrostatic potential as calculated with the XTB program.

I found how to set up the calculation but as a result, I got three files that I don't now how to work with.

After using the water molecule as input, I got the following.

One file with extension cosmo, and with content like this (the information was truncated) (file#1):

$coord_car
!BIOSYM archive 3
coordinates from COSMO calculation
X1       0.00000000000000      0.00000000000000     -0.38936114592126 COSM 1 o  O  0.000
X1       0.76298445773092      0.00000000000000      0.19468057296063 COSM 1 h  H  0.000
X1      -0.76298445773092      0.00000000000000      0.19468057296063 COSM 1 h  H  0.000
end
$segment_information
  1  1      0.00000000000000      1.57591099445267     -0.38936114534154     -0.00427604048599       1.15440000000000      -0.00427604048599 0.000
  2  1      0.00000000000000     -1.57591099445267     -0.38936114534154     -0.00427604048599       1.15440000000000      -0.00427604048599 0.000
  3  1      0.00000000000000      0.00000000000000     -1.96527216096131     -0.00835503339507       1.15440000000000      -0.00835503339507 0.000
  4  1      0.90985266971617      0.90985266971617     -1.29921378330708     -0.00590986896571       1.19439000000000      -0.00590986896571 0.000
  5  1     -0.90985266971617      0.90985266971617     -1.29921378330708     -0.00590986896571       1.19439000000000      -0.00590986896571 0.000
  6  1      0.90985266971617     -0.90985266971617     -1.29921378330708     -0.00590986896571       1.19439000000000      -0.00590986896571 0.000
  7  1     -0.90985266971617     -0.90985266971617     -1.29921378330708     -0.00590986896571       1.19439000000000      -0.00590986896571 0.000
  8  1      0.58246117666392      0.58246117666392     -1.73285412163484     -0.00756025907295       1.11106000000000      -0.00756025907295 0.000
  9  1     -0.58246117666392      0.58246117666392     -1.73285412163484     -0.00756025907295       1.11106000000000      -0.00756025907295 0.000
 10  1      0.58246117666392     -0.58246117666392     -1.73285412163484     -0.00756025907295       1.11106000000000      -0.00756025907295 0.000
 11  1     -0.58246117666392     -0.58246117666392     -1.73285412163484     -0.00756025907295       1.11106000000000      -0.00756025907295 0.000
 12  1      0.58246117666392      1.34349300804394     -0.97182234317255     -0.00582141940573       1.11106000000000      -0.00582141940573 0.000
 13  1     -0.58246117666392      1.34349300804394     -0.97182234317255     -0.00582141940573       1.11106000000000      -0.00582141940573 0.000
... ... ... ...
... ... ... ...
133  3     -0.76298444255169     -0.51862162360869      1.47976456641237      0.00547473780238       1.18123000000000       0.00547473780238 0.000
134  3     -0.76298444255169      1.28508395669919      0.71330221215478      0.00283726645472       1.18123000000000       0.00283726645472 0.000
135  3     -0.76298444255169     -1.28508395669919      0.71330221215478      0.00283726645472       1.18123000000000       0.00283726645472 0.000

The other file with dat extension (also truncated) (file#2):

 0.0000000000E+00  0.2978039900E+01 -0.7357858600E+00   -0.04276040
 0.0000000000E+00 -0.2978039900E+01 -0.7357858600E+00   -0.04276040
 0.0000000000E+00  0.0000000000E+00 -0.3713825800E+01   -0.08355033
 0.1719372200E+01  0.1719372200E+01 -0.2455158000E+01   -0.05909869
-0.1719372200E+01  0.1719372200E+01 -0.2455158000E+01   -0.05909869
 0.1719372200E+01 -0.1719372200E+01 -0.2455158000E+01   -0.05909869
-0.1719372200E+01 -0.1719372200E+01 -0.2455158000E+01   -0.05909869
 0.1100692000E+01  0.1100692000E+01 -0.3274619400E+01   -0.07560259
-0.1100692000E+01  0.1100692000E+01 -0.3274619400E+01   -0.07560259
 0.1100692000E+01 -0.1100692000E+01 -0.3274619400E+01   -0.07560259
-0.1100692000E+01 -0.1100692000E+01 -0.3274619400E+01   -0.07560259
 0.1100692000E+01  0.2538833600E+01 -0.1836477900E+01   -0.05821419
-0.1100692000E+01  0.2538833600E+01 -0.1836477900E+01   -0.05821419

An the last file, has profile added to the input filename, and has just a few numbers like (file#3):

 -8.529722818781735E-002   2.24382421000418     
 -6.879101666201869E-002   4.48764842000836     
 -5.228480513622003E-002   5.38517810401003     
 -3.577859361042138E-002   6.28270778801170     
 -1.927238208462272E-002  0.897529684001672     
 -2.766170558824065E-003   7.18023747201337     
  1.374004096697459E-002   5.38517810401003     
  3.024625249277324E-002   10.7703562080201     
  4.675246401857190E-002   13.4629452600251     
  6.325867554437055E-002   4.48764842000836     
$\endgroup$
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  • $\begingroup$ +1 How did this go? Is this still an unsolved problem? $\endgroup$ Commented Sep 6, 2022 at 19:34
  • $\begingroup$ It is unsolved. $\endgroup$
    – Camps
    Commented Sep 6, 2022 at 19:35
  • $\begingroup$ So there's only these three output files, and you need to plot the electrostatic potential as a function of geometry, based on these three output files? $\endgroup$ Commented Feb 7, 2023 at 3:05
  • $\begingroup$ Yes, that is. Of course, I could get the charges, add to the MOL file and generate the electrostatic potential but then I will using another tool, instead only xTB. $\endgroup$
    – Camps
    Commented Feb 7, 2023 at 17:24
  • $\begingroup$ Okay, so it boils down to a question of whether or not xTB can do this without the need for any other tools? $\endgroup$ Commented Feb 7, 2023 at 17:26

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