Arguing with Nobel laureates is not an everyday thing for a scientist. Yet that was exactly what we had to do quite recently. Working on the paper “Liquid Flow through Defective Layered Membranes: A Phenomenological Description” was an important and exciting time for me. Nanomaterials …
Read MoreGetting fancy orbital pictures using gOpenMol
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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