Dear Turbomole Experts,
I am trying to calculate RI-UHF for excited state of uranyl pentaaqua complex (I use ECP on uranium and add pointcharges simulating water solvent around the studied complex) further continuation should be CCSD or CCSD(F12*) with that reference state), but I faced strange error.
The RI-DFT output file ends in the middle:
BLOCKING OF BETA-MOS FOR RI-K
occupied MOs partitioned into blocks of maximum length 47
this requires 258 MiB core memory.
MULTIPLE PASS Statistics
----------------------------------------------------
pass irrep lambda batch : MO to MO
----------------------------------------------------
1 1 -> 1 1 -> 47 1 -> 47
and there is no other error message or information. Except for message from queueing system:
*** Error in `ridft': double free or corruption (!prev): 0x00000000075cedd0 ***
/var/spool/pbs/mom_priv/jobs/3658104.arien-pro.ics.muni.cz.SC: line 18: 7654 Aborted ridft > ridft.out
ccsdf12 ended abnormally
program stopped.
For RI-RHF for the same system everything works fine for me, even the afterward CCSD(F12*) calculation (I am thinking about some Delta-CCSD(F12*) calculation of excitation energies).
Also non-RI UHF with the same configuration works on my system (I must aplogize for a side-question- would it be possible to do non-RI SCF reference based CCSD calculation, please?)
It might be error of the queueing system (PBSPro at Metacentrum computational grid), but maybe not and therefore I would be curious about and would appreciate your hints on this topic.
Best regards,
JakubV