Differences

This shows you the differences between two versions of the page.

--- howto:gemc [2015/07/14 20:43] – [Sample of input files] 130.18.126.132
+++ howto:gemc [2015/07/14 20:45] – [Sample of input files] 130.18.126.132
@@ Line 25: / Line 25: @@
       SCF_GUESS ATOMIC
     &END SCF
-One can increase the SCF iteration by including the ''MAX_SCF'' command. Adding ''EPS_SCF'' declares the expected SCF convergence. Continuing down the code of the input file, the section shown below details which functional we intend on using, in our case BLYP. We also use the DFTD2 dispersion correction. Additionally, the ''XC_DERIV'' function applies derivatives.
+One can increase the SCF iterations by including the ''MAX_SCF'' function. Also, ''EPS_SCF'' declares the expected SCF convergence. Continuing down the code of the input file, the section shown below details which functional we intend on using, in our case BLYP. We also use the DFTD2 dispersion correction. Additionally, the ''XC_DERIV'' function applies derivatives.
     &XC
       &XC_FUNCTIONAL BLYP