Differences

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

--- exercises:2016_summer_school:hfx [2016/08/23 06:45] – created ibethune
+++ exercises:2016_summer_school:hfx [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 13: / Line 13: @@
 ==== 1st task : GGA restart wfn ====
-Using the water input from the [[exercises:2015_pitt:aimd|previous exercise]], we will perform a single point GGA calculation to generate an initial wavefunction (wfn) restart. HFX calculations benefit from this.
+Using the water input from the [[aimd|previous exercise]], we will perform a single point GGA calculation to generate an initial wavefunction (wfn) restart. HFX calculations benefit from this.
 Change the input to:
@@ Line 168: / Line 168: @@
 <note> In this tutorial we combine ADMM using a very small basis set (cFIT3) with a small primary basis (DZVP-GTH), so gains are small at best (and the results not very accurate). ADMM is most useful with good quality primary basis sets, such as e.g. MOLOPTs</note>
-<note> For CP2K 2.7, a [[https://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/data/BASIS_ADMM_MOLOPT|new library of ADMM basis sets]] will be made available.</note>
+<note> For CP2K 2.7, a [[https://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/data/BASIS_ADMM_MOLOPT|new library of ADMM basis sets]] is available.</note>
 Run the input, what's the ''HOMO - LUMO gap'' ?