Hello,
you can run static and dynamic first hyperpolarizabilities through escf.
For static just add this to the control file:
$scfinstab hyperpol <unit>
unit would be nm, ev, rcm. Default is a.u.
For dynamic it should look like this:
$scfinstab hyperpol <unit>
<freq1>
<freq2>
<pair1_a> <pair2_b>
A hyperpolarizability calculation will be performed using the pairs given on each line AND using all combinations of the single frequencies given alone on each line. Specifying no frequencies initiates a static calculation. The same unit specifications are accepted as for dynamic polarizability calculations. For example,
$scfinstab hyperpol nm
800
1000
1064 1064
will compute hyperpolarizability tensors with frequency pairs
1000nm,1000nm
1000nm,800nm
800nm,800nm
1064nm,1064nm
Hope that helps,
Arnim
