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meeting2017 [2017/06/06 09:38] – [Wednesday June 7] visschermeeting2017 [2017/06/08 10:31] (current) – [Thursday June 8] miro_ilias
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   * choice of default Hamiltonian: Simple Coulombic correction does not work for van der Waals complexes   * choice of default Hamiltonian: Simple Coulombic correction does not work for van der Waals complexes
   * Dirac-make: external modules   * Dirac-make: external modules
 +  * merge B2-PLYP branch to master
  
 ---- ----
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   * 11:00 -- 11:30 The electronic structure of halogenated compounds wth EOM-CC (Andre)    * 11:00 -- 11:30 The electronic structure of halogenated compounds wth EOM-CC (Andre) 
   * 11:30 -- 12:00 Applications for Core-Level Spectroscopies and Bonding Analysis (Bagus)   * 11:30 -- 12:00 Applications for Core-Level Spectroscopies and Bonding Analysis (Bagus)
-  * 12:00 -- 12:30 Composable libraries for quantum chemistry (Radovan) + 
-  * 12:30 -- 12:45 Relativistic polarizable embedding (current status; Erik) +
 === Lunch (note: room should be evacuated from 12 till 13.30 ) === === Lunch (note: room should be evacuated from 12 till 13.30 ) ===
  
-  * 13:00 -- 14:00+  * 12:00 -- 13:30
  
 === Technical issues (discussion sessions) === === Technical issues (discussion sessions) ===
  
-  * 14:00 -- 14:30 Limitations of the Simple Coulombic corrections (Trond+  * 13:30 -- 14:00 [[http://cicero.xyz/v3/remark/0.14.0/github.com/bast/dirac-meeting-2017/master/composable-libraries.md/|Composable libraries for quantum chemistry]] (Radovan) 
-  * 14:30 -- 15:00 Improved basis set handling (Luuk+  * 14:00 -- 14:30 CAAR Skype break (HJ, Luuk, Andre, Radovan
-  * 15:00 -- 15:30 Comments on Lowdin Elimination of Near Linear Dependence (Bagus)+  * 14:30 -- 15:00 Limitations of the Simple Coulombic corrections (Trond
 +  * 15:00 -- 15:30 Relativistic polarizable embedding (current status; Erik)
   * 15:30 -- 16:00 Break   * 15:30 -- 16:00 Break
-  * 16:00 -- 17.30 Dirac Release: Feature List 
   * 16:00 -- 17:00 Status of EOM-CC (Avijit via skype, Trond, Andre, Luuk)   * 16:00 -- 17:00 Status of EOM-CC (Avijit via skype, Trond, Andre, Luuk)
  
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 ==== Thursday June 8 ==== ==== Thursday June 8 ====
  
-  * 09:00 -- 10:00 Collaborative code review exercise (Radovan)+  * 09:00 -- 10:00 [[http://cicero.xyz/v3/remark/0.14.0/github.com/bast/dirac-meeting-2017/master/exercise.md/|Collaborative code review exercise]] (Radovan)
   * 10:00 -- 10.30 Relativistic SOPPA (Elke)   * 10:00 -- 10.30 Relativistic SOPPA (Elke)
   * 11:00 -- 11:30 Performance analysis of DIRAC (Trond)   * 11:00 -- 11:30 Performance analysis of DIRAC (Trond)
-  * 11:30 -- 12:00 Relativistic Calculations on Group-VI and Group-VIII Carbonyls​ (Miro, via internet)+  * 11:30 -- 12:00 [[https://1drv.ms/p/s!AmkMwbGEWxbNuQY1JCfMe7piSuj5|Relativistic Calculations on Group-VI and Group-VIII Carbonyls]]​ (Miro, via internet) 
 + 
 +  * 13:30 -- 14:00 Comments on Lowdin Elimination of Near Linear Dependence (Bagus) 
 +  * 14:00 -- 14:30 Experience with OpenMP (Ben) 
 +  * 14:30 -- 15:00 Discussion: Improved data structures (Luuk) 
 +  * 15:00 -- 15.30 Dirac Release: Define new feature List
  
 ==== Friday June 9 ==== ==== Friday June 9 ====
 +
 +  * 09:00 -- 17:30 Collaborative session (joint papers, joint programming efforts). 
meeting2017.1496734681.txt.gz · Last modified: 2017/06/06 09:38 by visscher

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