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exercises:2015_pitt:hfx

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exercises:2015_pitt:hfx [2015/03/05 09:01] – [Auxiliary Density Matrix Methods (ADMM)] vondeleexercises:2015_pitt:hfx [2015/03/05 09:02] – [4rd task : introduce ADMM] vondele
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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 [[|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]] will be made available.</note>
  
 Run the input, what's the ''HOMO - LUMO gap'' ? Run the input, what's the ''HOMO - LUMO gap'' ?
exercises/2015_pitt/hfx.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1