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A parallel cubic response calculation

In this example of a DALTON.INP input file, we assume that the program has been compiled with MPI options, and request a SCF calculation of the second hyperpolarizability ($\gamma_{xxxx}$) 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, as well as 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.

**DALTON INPUT
.RUN RESPONS Run integrals, wave func. and response
.PARALLEL This is a parallel run
***WAVE FUNCTIONS
.HF
***RESPONSE Input for the response program
**CUBIC Input for cubic response calculation
.DIPLNX Only consider x-comp. of dipole moment
.BFREQ Two frequencies for B operator
1
0.0 0.0592 Frequencies in atomic units
.CFREQ One frequency for C operator
1
0.0
.DFREQ One frequency for D operator
1
0.0
.THCLR Threshold for linear response equations
1.0D-5
***END OF DALTON INPUT


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Dalton Manual - Release 1.2.1