faq:ngrids
no way to compare when less than two revisions
Differences
This shows you the differences between two versions of the page.
Last revision | |||
— | faq:ngrids [2016/03/30 10:20] – crated from Juerg Hutter' oschuett | ||
---|---|---|---|
Line 1: | Line 1: | ||
+ | ====== How to choose the NGRIDS in &MGRID ====== | ||
+ | |||
+ | The three inputs " | ||
+ | for accuracy and efficiency. The problem is that both, " | ||
+ | efficiency" | ||
+ | |||
+ | In an optimal setting you can proceed the following way: | ||
+ | |||
+ | 1) choose a high enough value for REL_CUTOFF | ||
+ | this is system and basis set independent. It determines the | ||
+ | | ||
+ | High values mean high accuracy, low values faster execution. | ||
+ | |||
+ | 2) choose your cutoff and number of grids. This will determine the real space grids | ||
+ | for your calulcation, | ||
+ | grid1 = 400, grid2 = 200, grid3 =100, grid4 = 50 (not actual numbers) | ||
+ | The cutoff should be high enough to take on the Gaussian with the largest exponent, | ||
+ | i.e. exponent*REL_CUTOFF <= cutoff (where exponent is for a product Gaussian) | ||
+ | If you choose more grids the mapping (Gaussian-> | ||
+ | | ||
faq/ngrids.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1