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features [2017/12/12 12:38]
tsaue
features [2017/12/12 12:39] (current)
tsaue
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   * Restart for RELCCSD. Contributor:​ Andre Gomes. See the keyword [[http://​diracprogram.org/​doc/​release-17/​manual/​wave_function/​relccsd.html#​restart|.RESTART]] and the section [[http://​diracprogram.org/​doc/​release-17/​manual/​wave_function/​relccsd.html#​ccrestart|*CCRESTART]]   * Restart for RELCCSD. Contributor:​ Andre Gomes. See the keyword [[http://​diracprogram.org/​doc/​release-17/​manual/​wave_function/​relccsd.html#​restart|.RESTART]] and the section [[http://​diracprogram.org/​doc/​release-17/​manual/​wave_function/​relccsd.html#​ccrestart|*CCRESTART]]
-==== Performance Improvements ​====+== Performance Improvements ==
  
-  * Restored integral screening ​(Hans Jørgen) +  * Restored integral screening. Contributor: ​Hans Jørgen ​Aagaard Jensen 
-  * POLPRP module + Davidson diagonalizer now parallel ​(Markus)+  * POLPRP module + Davidson diagonalizer now parallel. Contributor: ​Markus ​Pernpointner
  
 == Corrections == == Corrections ==
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 == Change of defaults == == Change of defaults ==
  
-  * Change of final (open shell) orbital energies + SCF cycle modification ​(HJ+Trond)+  * Change of final (open shell) orbital energies + SCF cycle modification. Contributors:​ Hans Jørgen Aagaard Jensen and Trond Saue
   * .SKIPEP is now default for KR-MCSCF, new keyword [[http://​diracprogram.org/​doc/​release-17/​manual/​wave_function/​krmcscf.html#​withep|.WITHEP]] to include e-p rotations   * .SKIPEP is now default for KR-MCSCF, new keyword [[http://​diracprogram.org/​doc/​release-17/​manual/​wave_function/​krmcscf.html#​withep|.WITHEP]] to include e-p rotations
  
features.txt · Last modified: 2017/12/12 12:39 by tsaue