GaussView has the capability of displaying a variety of predicted spectra. Here is an example from an ROA calculation: It is quite common to want to customize such plots. GaussView provides a variety of options for doing so. Most are reached from the plot context...
Many people don’t realize that GaussView can add hydrogen atoms to all or part of a protein input from a PDB file. In doing so, it uses the standard placements for filling out the valences of the various component amino acids. In addition, GaussView can also add...
Time for a quick quiz! Which of the following descriptions correspond to a real Gaussian 16 Link 0 command and which are imaginary? Click on the stars to reveal the answers. Is there a Link 0 command that lets you: Specify a name and location for the checkpoint file?...
How do I generate Natural Transition Orbitals? The TD-DFT method in Gaussian makes it practical to study excited state systems since it produces results that are comparable in accuracy to ground state DFT calculations. Sometimes, characterizing the specific...
I optimized a structure, then calculated the frequencies for it. The frequency calculation showed the structure was not converged even though the optimization completed. Is my structure reliable? The structure you have is likely not reliable and can lead to incorrect...
How can I get a breakdown of the SCF or DFT energy into all its component parts? The full breakdown of the energy is not part of the normal output, but you can get it with two changes change to your input. First, add ExtraLinks=L608 to the route section for your...
Page 3 of 7«12345...»Last »
