TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: sesawoit on September 21, 2015, 11:03:15 AM

Title: ricc2 -fanal
Post by: sesawoit on September 21, 2015, 11:03:15 AM

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

Title: Re: ricc2 -fanal
Post by: Arnim on September 21, 2015, 03:20:19 PM

Hi

this looks as if you are running the parallel version. The -fanal switch is not recognised by the smprun_scripts here.

The easiest work-around would be run it in serial.

The OpenMP version can also be set up quite easy. First
export OMP_NUM_THREADS=n
and execute
$TURBODIR/bin/`sysname`/ricc2_smp -fanal

Hope that helps,

Arnim

Title: Re: ricc2 -fanal
Post by: sesawoit on September 21, 2015, 07:17:57 PM

thanks for the fast help.
it was really a problem of the serial running.
if i use the total path

$TURBODIR/bin/em64t-unknown-linux-gnu/ricc2 -fanal

there is no problem and it works great.

thanks,
sascha