![]() This job was complete in 8 cycles/3.5 min wall clock time using 8 processors. Also, you forgot to tell NWC that your ion is a singlet. Here is the input file I used (you don't need a "driver" section: maxiter goes in an "scf" section. #Geometry x y z install#You can use the demo site at (1-minute CPU limit), or /facilities/WebMO which has a longer limit, or you can download and install the free version of WebMO on your local computer (it has some limitations though). I used a WebMO server to look at your XYZ file and construct the input file for a new job. It looks like there should be a 5-membered ring (imidazole) so I added a C-C bond. I looked at your geometry input, and it seems weird. ![]() Use a WebMO server to construct your inp.in file I was going through some of the posts in this forum, some people think theres a bug in optimizing the anion. Can you please look at the program below and suggest what might be the issue? I tried the same optimization for a cation. test-015) will be the final coordinates of the optimized molecule?Ģ. The output xyz file is created for each iteration, right? Hence the last xyz output file (eg. I have a few more questions, It might be trivial, but sorry im new to nwchem! Still learning.ġ. Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop. ![]() Please suggest where I might be going wrong. I'd be greatful!Ī document named "test" should be formed according to my program, but that isn't happening. Please take a look at my program below and suggest where I would be going wrong. I inputed the driver command, but the files arnt being formed. I am working on geometry optimization file, and I need the output xyz coordinates to run cosmo calculations on the molecule. Hi, I really need immidiate help with my file im working for my university project. ![]()
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