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 […]
Daily archives: October 29, 2013
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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 […]