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Some tests are failing with 2022 version + patches

  • VNeufeld
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2 years 3 weeks ago #1267 by VNeufeld
Some tests are failing with 2022 version + patches was created by VNeufeld
I've compiled the 2022 version with available patches with the GNU compiler. When running the tests, some are failing, eg CH2_cc-pVTZ_CCSD(T)_UHF or CH2_cc-pVTZ_CCSD(T)_ROHF.
e.g. in CH2_cc-pVTZ_CCSD(T)_UHF I get a test energy of about -39.0761 but the calculated energy is -39.1384.

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  • kallay
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  • Mihaly Kallay
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2 years 3 weeks ago #1268 by kallay
Replied by kallay on topic Some tests are failing with 2022 version + patches
You should download and use the precompiled binaries. Alternatively, you can compile the code with the Intel compiler, which is now available free of charge.
Best regards,
Mihaly Kallay

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