meeting2017
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| meeting2017 [2017/06/06 11:18] – [Work tasks (please add tasks)] behe | meeting2017 [2017/06/08 10:31] (current) – [Thursday June 8] miro_ilias | ||
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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 | + | |
| - | * 14:30 -- 15:00 Improved basis set handling | + | |
| - | * 15:00 -- 15:30 Comments on Lowdin Elimination of Near Linear Dependence | + | * 14:30 -- 15:00 Limitations of the Simple Coulombic corrections |
| + | * 15:00 -- 15:30 Relativistic polarizable embedding | ||
| * 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:// |
| * 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:// |
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| + | * 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 ==== | ||
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| + | * 09:00 -- 17:30 Collaborative session (joint papers, joint programming efforts). | ||
meeting2017.1496740731.txt.gz · Last modified: 2017/06/06 11:18 by behe