Is Pople banned from Gaussian? Just curious, since he shared a Noble-prize for developing the DFT methods that set the foundation for the Gaussian program. I bet Charles comments about my figures not being real figures. Why isn’t there a wiki-gaussian? I don’t know, but I hope I’m not banned for asking. You’ll find a bunch of people trying to figure out what NtrExt1 means. Of course, there is no content about such errors in the documentation.Įrroneous write during file extend. Figure 2 shows one of my favorite error messages. It should know why it failed and speak its mind. But, why doesn’t the output file give any useful information about the system failure. Why does it crash? I realize it’s a complicated system and lots can go wrong. M defaults to 0, which corresponds to the ground state.įigure 1. Use the CIS transition density between state M and state N. What is the transition density? Ought I know? Basically, do any calculation with any method other than B3LYP/6-31G and you’re screwed. For example, see the description of the transition option under the Density keyword (Figure 1). However, it is almost completely undocumented.
Thousands of chemists use it and pay through the nose to do so. The program is probably the most popular suite for solving quantum mechanical calculations. It’s a fine choice for electronic structure calculations, but there are some true oddities.ġ. I’ve been doing some electronic structure calculations recently, and this is a job for Gaussian03. Gaussian? Augat 12:14 am | william | everyday science, software
0 kommentar(er)
