RI basis sets for MOLOPT basis sets for whole periodic table (might be discussed in developer meeting)#3561
RI basis sets for MOLOPT basis sets for whole periodic table (might be discussed in developer meeting)#3561oschuett merged 1 commit intocp2k:masterfrom ccmt-regensburg:master
Conversation
|
it seems that there were no comments on the developer's meeting concerning the RI basis sets... for users this might be helpful, because for many RI-RPA and GW methods, the automatic RI basis set generation won't work because the automatic RI basis set generator generates contracted RI basis sets which at present cannot be handled by RI-RPA and GW (if I'm not wrong) |
|
A possible solution (or a fall back) could be provided by |
Thanks, Jürg. We will check at a later stage. It is great to potentially get uncontracted RI basis by that routine. |
|
So, shall I merge this PR? |
From my side that will be great! |
For RI-MP2, RI-RPA, GW