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Parallel analytical Hessian not implemented for conventional or semi d$

By @Nikulin
    2020-12-12 12:30:44.573Z

    При запуске инпут-файла на сервере orca выдаёт ошибку:

    WARNING: your system is open-shell and RHF/RKS was chosen
    ===> : WILL SWITCH to UHF/UKS

    WARNING: Parallel analytical Hessian not implemented for conventional or semi d$
    Please choose runmode 'DIRECT' or 'NUMFREQ' or serial processing inste$
    ===> : Skipping actual calculation

    Не мог бы кто-нибудь объяснить, в чём проблема?

    Inp:

    %pal nprocs 8
    end
    ! HF-3c
    ! MINIX
    ! CPCM(Pyridine)
    ! TightOpt Freq

    • xyz 0 3
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    Solved in post #6, click to view
    • 6 replies
    1. K
      Ekaterina Vlasenko @Kate_v7
        2020-12-12 13:11:57.422Z

        У одного из водородов какие-то странные буквы в координате z. Их быть не должно, только цифры

        1. N@Nikulin
            2020-12-12 16:52:24.060Z

            )))
            Вообще, их не было, когда я запускал файл.
            Но спасибо!

            1. KEkaterina Vlasenko @Kate_v7
                2020-12-12 17:10:48.657Z

                Теперь запустилось?

                1. N@Nikulin
                    2020-12-13 08:10:20.387Z

                    нет

              • M
                In reply toNikulin:
                Andrew Manin @ManinAn
                  2020-12-13 09:19:56.088Z

                  сервер не может считать на 8 ядрах, максимум 1

                  ReplySolution
                  1. MMichael Medvedev @Medvedev_MG
                      2020-12-13 12:34:32.323Z

                      Вообще, может, но не данный тип расчётов.