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The Chemcraft website says that it is possible to create a potential energy surface. Nevertheless, it doesn't work for my Gaussian scan job.

%chk=propylcyclohexan_scan_30.chk
#p GFINPUT POP(FULL) PM6 Opt=modredundant

 propylcyclohexan_scan_30

0 1
C         -2.32729        0.36923       -0.26826
C         -1.86086        1.79592        0.04793
C         -1.42371       -0.68619        0.35867
H         -2.35296        0.22494       -1.35567
H         -3.35311        0.22391        0.09146
C         -0.38557        2.05033       -0.34666
H         -1.99132        1.97106        1.12477
H         -2.51564        2.50378       -0.47169
C          0.03534       -0.45199       -0.00958
H         -1.73512       -1.68573        0.02974
H         -1.53451       -0.66689        1.44998
C          0.49676        0.97326        0.33008
H          0.17109       -0.63513       -1.08350
H          0.66387       -1.18248        0.51357
H          0.48096        1.10355        1.41947
H          1.53881        1.06369        0.01138
C          0.03241        3.54672       -0.05839
H         -0.30194        1.90196       -1.43267
C          1.54273        3.82216       -0.15556
H         -0.26571        3.76488        0.97694
H         -0.55219        4.21744       -0.69950
C          2.23970        5.10589       -0.65389
H          2.00099        3.01727       -0.72714
H          1.90136        3.75452        0.88334
H          2.45381        5.07336       -1.75369
H          3.23327        4.96387       -0.25958
H          2.02974        6.11114       -0.31960

D 6 17 19 22 S 11 30.0
D 12 6 17 19 S 11 30.0

It is possible to open the output file from this job and see the scan steps, but the "view scan graph" button does not work. Does Chemcraft need information that I forgot to calculate?

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  • 2
    $\begingroup$ Welcome to our site! $\endgroup$
    – Camps ♦
    Commented Dec 10, 2020 at 12:38
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    $\begingroup$ In order to run a scan calculation, you need to add the scan keyword. Also, you need to input your structure in Z-matrix form. $\endgroup$
    – Camps ♦
    Commented Dec 10, 2020 at 12:39
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    $\begingroup$ @Camps while scan is used for rigid potential energy scans, opt=modredundant can be used for relaxed scans. I don't know much about chemcraft; they seem to be able to visualize relaxed scans for other programs, but they don't specifically mention being able to do it for Gaussian as far as I could find. $\endgroup$
    – Tyberius ♦
    Commented Dec 10, 2020 at 14:27
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    $\begingroup$ Unfortunately, until someone comes along who can test this with Chemcraft, there isn't much we can do to answer your question. I would recommend linking to this question in a Chemcraft specific forum. They have a Facebook group of chemcraft users who may be able to address your question. $\endgroup$
    – Tyberius ♦
    Commented Dec 31, 2020 at 17:09
  • 1
    $\begingroup$ Any update on this? Was the Facebook group any help? $\endgroup$
    – Tyberius ♦
    Commented Jun 1, 2021 at 22:20

1 Answer 1

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I am the author of Chemcraft. Your job contains a 2-dimensional PES scan, and currently Chemcraft can visualize only 1-dimensional scans. I plan to implement support of 2d scans in future. It is unclear for me (please give me some advice), in what form should these scans be visualized: colored map, or 3-d surface which can be rotated, or simply the possibility to export all data in text format into other program which supports visualization of such graphs.

Update: A new version of Chemcraft, which can build 3d graphs, is released and can be downloaded here:

https://chemcraftprog.com/download.html

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  • $\begingroup$ +1 thanks for coming here to provide an answer. I tend to like heat maps/contour plots for plotting more dimensions. They seem to be easier to get into "publication ready" form then a 3D plot, where the best angle to view the plot can be difficult to find. Alternatively, if its any easier and you wanted to avoid implementing a new type of visualization, you could in return 1D scans plots for each point along the other scan. $\endgroup$
    – Tyberius ♦
    Commented Jun 11, 2021 at 15:42
  • $\begingroup$ +1 Welcome to our new community, and thanks so much for contributing your answer here! We hope to see much more of you in the future !!! $\endgroup$
    – Nike Dattani - No Free Time
    Commented Jun 11, 2021 at 15:47
  • $\begingroup$ Thank you for your answer. I was searching for a 3d-plot of two dihedral angles against the energy. I use MatLab to visualize most of my data. The possibility to export the data from the scan would be helpful too. $\endgroup$
    – Till
    Commented Jun 14, 2021 at 6:39

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