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Dear Tian,
Thank you very much for your reply. Sorry, but I forgot to clarify an important detail, the calculation was carried out with the Orca 5.0.3 program. I suspect that the problem may be in the gbw-files it produces, considering that the problem is not observed with Gaussian.
Dear Tian Lu,
I have run into a problem with ESP calculation by LIBRETA on my system of interest (PO4 3-) in some bases. For example, in ma-def2-QZVP it works particularly well, but switching to aug-cc-pV5Z results in crash (SEGFAULT) upon LIBRETA initialization. At the same time, old slow algorithm works well. I use Linux Multiwfn 3.8 dev version from March 1 2024, numthreads=8, OMP_STACKSIZE=400MB (I tried various), RAM=32GB. Could you please advise how to solve this problem?
Best regards,
Valeriy
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