could you please help me if there any differences between run the TDDFT for a diradical ? and some paper mentioned as thermal excited triplet ? open-shell singlet (OS) ground state and thermally excited triplet (Tt) state calculated by DFT methods (UB3LYP/6-31G)? if you could a bit explant it as I would like to run similar job?
Sir in my project the active amino acid tyrosine react with phasphodiester bond of DNA strands.so for this reaction I am interested to show reaction path way by TD DFT calculation.If it is possible please guide me
Hi, I'm a MOPAC developer, and I appreciate seeing MOPAC tutorial content on RU-vid. However, some information in this video is now out of date: MOPAC is now open-source software and doesn't require a license key anymore to access the latest, open-source versions. Also, there are now graphical installers available for Mac/Windows/Linux that create the install directories and set correct file permissions, which should simplify installation for most users.
thank you very much ... can I use this website for docking, interaction, and visualization to put it in articles so I do not have to purchase autodoke or MOE 😅
For a preliminary level of compiling your results this would be a great tool to organize your experiments. But it's not advisable to use it for your publication purpose. But, may be you can cross check with some articles if they have used these online softwares for their publication purpose. Thanks & Regards
Is there an option to paste a ligand's structure from ChemDraw? I am an inorganic chemist and the ligand I want to use is complex and I am not able to draw it in mclue. Also the ligand is not available to find online because it's a newly synthesized ligand.