This short article will guide you through the creation of images like the one above based on charge density calculations using Gaussian09. For visualization, I will use Jmol. The principal steps are: Get a conformation of the molecule you are interested in. Optimize this geometry until you find a local […]
Gaussian
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In case you get something along the lines of $ formchk input.chk output.fchk Read checkpoint file input.chk Write formatted file output.fchk Missing data for FChkPn. Error termination via Lnk1e at <DATE> Segmentation fault this means that your checkpoint file (*.chk) is damaged. Please make sure, that … … you have […]
In case you get an error message similar to the following one directly after initialization, it’s pretty sure an issue with your checkfile. Most probably it does not exist – and this is Gaussian’s way of telling you so. In any case, you can use the strace command to see […]
Gaussian sometimes gives error messages, that merely transport the information that something went terribly wrong. Of course, there is practically no hint on what Gaussian was trying to do at this point. On this page, I list the complete error messages and the corresponding solutions that worked for me in […]