Some explanations what selected Basis Sets mean Basis set (Wikipedia): “A basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations (generally as part of a quantum chemical calculation) … Continue reading
To get an impression how fast i can expect results from calculations with different basis sets and molecule sizes i calculated methane (CH4) and ethane (C2H6) using the standard basis sets delivered with nwchem for ubuntu.
To calculate the interaction of ions in water, i have written a lot of code and i realized i need a plan. Well, here it is, updated from time to time. Feel free to add your comment. (What is this … Continue reading
… the ionic accumulation is (who would have thought) scientific answers. The program is supposed to simulate the evolution of the hydration shell and return values like e.g. the Nernst layer around an ion – protein complex. Variations in the … Continue reading