New answers tagged

10

There is a program called PhotochemCAD by Tanuchi and Lindsey which contains a database of experimental absorption and emission spectra of more than 300 organic and organometallic compounds. The spectra are available in plain text form. While the maximum absorption wavelengths of the most intense peaks of each compound have already been tabulated in the main ...


4

A lot of it will be in the difference in cost. But as a rule of thumb, GW potentials are typically harder, and include more states (semicores). This need not always be the case, since if you look at the Ag POTCARS, there isn't any difference at all in the recommended ENMIN/ENMAX, partial core radius, or even the states that are considered valence. In ...


Top 50 recent answers are included