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exercises:2015_pitt:hfx [2015/03/05 09:01]
vondele [Auxiliary Density Matrix Methods (ADMM)]
exercises:2015_pitt:hfx [2015/03/05 09:02]
vondele [4rd task : introduce ADMM]
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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 ยท Last modified: 2015/03/05 11:20 by vondele