![]() ![]() Post memes/jokes in /r/chemistrymemes and /r/chemistryjokes. 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. How to access implicit bond angles that don't appear in Gaussian's z-matrix input Ask Question Asked 3 years, 4 months ago Modified 3 years, 3 months ago Viewed 124 times 3 Suppose I have a Gaussian script to calculate the energy of a relatively large molecule like hexamethyldisiloxane: method. If you spill/injure yourself contact medical professionals and read the MSDS, do not post to this reddit. The following is a typical Gaussian input file for the geometry. 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! I walk the students through the Gaussian input file with special emphasis on how a Z-matrix is constructed allowing the use of internal coordinate parameters of bond lengths, bond angles, and. 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) Likewise, simple pictures of uninteresting and garden variety chemistry-related things are not appreciated. Openbabel is not converting Gaussian Z-matrix Ask Question Asked 3 years, 2 months ago Modified 3 years, 2 months ago Viewed 629 times 5 I ran into an issue when OpenBabel (a great and extremely useful problem) could not convert my custom-generated Gaussian Z-matrix to XYZ format. 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. No memes, rage comics, image macros, reaction gifs, or other "zero-content" material. If you can save/convert your gaussian file into. 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. The following is a typical Gaussian input file for the geometry optimization of the water dimer at the B3LYP-D3/6-31+G(d,p) level of theory. ![]()
0 Comments
Leave a Reply. |
Details
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |