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Some tests are failing with 2022 version + patches

  • VNeufeld
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1 year 5 months ago #1267 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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1 year 5 months ago #1268 by kallay
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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