i have a problem with the analytical tool of ricc2. looking in the manual of turbomol 6.6 i have to calculate the cc2 densities by using
$response
static relaxed
and for the densities of excited states
$excitations
xgrad states=(a 2)
this will give me two new files with the names
cc2-gsdn-1a-000-total.cao
cc2-xsdn-1a-002-total.cao
to calculate the difference of GX and XS i have to insert
$anadens
calc ED-1b1-2 from
1d0 cc2-xsdn-1a-002-total.cao
-1d0 cc2-gsdn-1a-000-total.cao
$pointval fmt=cub
and call the program with
ricc2 –fanal
but i instantly get some errors and the program doesn't start:
Illegal option -f
Illegal option -a
The argument to option -n has to be a NUMBER!
if i use "ricc2" only the calculations runs, but without the $anadens-part.
is there anything wrong or is the fanal-extensions removed from the ricc2-program?
thanks for your help,
sascha