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features [2017/12/12 12:38] tsauefeatures [2017/12/12 12:39] 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: 2024/02/21 16:21 by aspg

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