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exercises:2016_summer_school:hfx

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exercises:2016_summer_school:hfx [2016/08/23 06:45]
ibethune created
exercises:2016_summer_school:hfx [2016/08/23 06:54] (current)
ibethune
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 ==== 1st task : GGA restart wfn ==== ==== 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: Change the input to:
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 <​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>​ 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''​ ? Run the input, what's the ''​HOMO - LUMO gap''​ ?
exercises/2016_summer_school/hfx.txt ยท Last modified: 2016/08/23 06:54 by ibethune