Restarting

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A DIRAC calculation can be restarted at various stages depending on the type of calculation. In general it should be enough to give the archive file of a previous calculation as an argument to the pam script. DIRAC will then find and use the available data for restart. In general the program can restart from

  • DFCOEF Contains orbital coefficients, and will be used for restarting the SCF procedure.
  • AOPROPER Contains one electron integrals.
  • BSSMAT Contains four- to two-component transformation matrices, and allows you to skip the make_bss step of a two component calculation (if you DIRAC version supports this).

It is also possible to restart a correlated calculation, see for example the manual section of MOLTRA, and also the tips on how to run a coupled-cluster calculation in separate steps.

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