![]() ![]() Post memes/jokes in /r/chemistrymemes and /r/chemistryjokes. The following is a typical Gaussian input file for the geometry. Within the Z-matrix input, bond lengths and Cartesian coordinates must be input in the user-specified units, as defined by the value specified for the variable units on the first line of the GEOMETRY directive. ![]() Any such posts will be deleted.Īsk education and jobs questions in the current weekly topic. If you're looking for a more concentrated, advanced discussion of chemistry topics among professionals and grad students, check out /r/Chempros.īefore asking "What chemical is this?" see this chart. Click here for the OSHA chemical data site and here for a multicompany MSDS aggregate search. I need to specify certain coordinates in the matrix, therefore, the automatic built-in function from gaussview isn't of much help. The following command reads the molecule specification from the Mopac file newsalt. If you spill/injure yourself contact medical professionals and read the MSDS, do not post to this reddit. I am looking for a way to convert XYZ coordinates into z-matrix for Gaussian input files. Yes links to blogs, images, videos, comics, and infographics are okay especially if they are on your personal website. No physorg, sciencedaily, or other press release aggregator spam! If a caption or explanation is included this helps, but please use your discretion.īefore asking about chemical drawing/illustration programs, look at your school's IT/software website and see if they provide an institutional license of ChemDraw (hint: if they have a chemistry department, they will) You can then use the perspective tool to orient the molecule the way you want. mol format, you can open the mol file in Chemdraw. Likewise, simple pictures of uninteresting and garden variety chemistry-related things are not appreciated. If you can save/convert your gaussian file into. No memes, rage comics, image macros, reaction gifs, or other "zero-content" material. However, academic discussions on pharmaceutical chemistry and the science of explosives are permitted. Rules: Violating a rule will result in a ban.Īsk homework, exam, lab, and other undergraduate-level questions at ChemicalForums otherwise it will be deleted.ĭiscussions on illicit drug synthesis, bomb making, and other illegal activities are not allowed and will lead to a ban. ![]()
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