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
() 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 |