Draw HOMO LUMO with psikit-2 #chemoinformatics

Yesterday I wrote a post about psikit function for HOMO LUMO drawing. And @fmkz__ gave me very suggestive comment. He performed QM calculation about tetrazole and disclosed the its distribution of negative charge. I had interested in his suggestion and I tried it. By using psikit, I calculated energy of acetic acid and 5-methyl-1H-tetrazole andContinue reading “Draw HOMO LUMO with psikit-2 #chemoinformatics”