Differences

This shows you the differences between two versions of the page.

--- meeting2017 [2017/06/03 20:59] – bast
+++ meeting2017 [2017/06/08 08:31] (current) – [Thursday June 8] miro_ilias
@@ Line 66: / Line 66: @@
   * choice of default Hamiltonian: Simple Coulombic correction does not work for van der Waals complexes
   * Dirac-make: external modules
+  * merge B2-PLYP branch to master
 ----
@@ Line 100: / Line 101: @@
   * 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)
-  * 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 ===
+  * 12:00 -- 13:30
-  * 13:00 -- 14:00
 === 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
-  * 16:00 -- 17.30 Collaborative Session #2
   * 16:00 -- 17:00 Status of EOM-CC (Avijit via skype, Trond, Andre, Luuk)
 === Meeting dinner ===
-  * 19:00 Dinner - place TBA
+  * 18:30 Dinner - http://www.grimme-aelling.dk
 ==== 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)
   * 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 ====
+  * 09:00 -- 17:30 Collaborative session (joint papers, joint programming efforts).