[CP2K-user] [CP2K:20082] AUTO_BASIS in RI_MP2 non-PBC

[Ralf Frischmann]

Dear CP2K fellows,

just came across the following issue:

Trying to run a slightly modifed version (input files attached) of the 
regtest 


*tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp *

with the *cp2k-2024.1-Linux-gnu-x86_64.ssmp* executable actually works fine.

However, upon enabling the AUTO_BASIS option and removing the RI_AUX basis 
set (see  H2O_auto.inp input file), the calculation crashes. 

Any help on what is going wrong would be greatly appreciated*. *Thanks a 
lot in advance!

Ralf






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