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A parallel cubic response calculation

 

In the final example of a DALTON.INP input file, we assume that the program has been compiled with MPI options, and request the SCF calculation of the second hyperpolarizability  ( tex2html_wrap_inline9401 ) using the cubic response solver  of the RESPONSE \ program. No two-electron integrals will be stored on disc in any part of the calculation. The number of nodes  used is determined when submitting the job, and how this is done depends on the computer on which the job is run.

All treatment of symmetry, including the Hartree-Fock occupation   is automatically taken care of by the program, and we thus only need to specify that we are to do a Hartree-Fock calculation.

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Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997