[CP2K-user] [CP2K:20084] Re: AUTO_BASIS in RI_MP2 non-PBC

[Frederick Stein]

Dear Ralf,
Can you switch from ERI_METHOD OS to ERI_METHOD GPW ?
Frederick

Ralf Frischmann schrieb am Dienstag, 2. April 2024 um 06:59:45 UTC+2:

> 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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