Suppose you want to get nice molecular orbital renderings for your paper or a blog post. Let’s do it using gOpenMol. It is an old program, developed by Leif Laaksonen. It was available at the web-site of IT CENTER FOR SCIENCE earlier, but only a …
Read MorePartial optimization in Gaussian09
There are several ways to do partial optimization (freeze coordinates) in Gaussian. One of them is to add “ModRedundant” to Opt or Geom keyword and to write after coordinate section. “F” here means freeze, and integer stands for atom number. Another one is to add …
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