TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: mehboob on September 08, 2020, 01:41:37 AM

Title: Two-photon absorption using RI-CC2
Post by: mehboob on September 08, 2020, 01:41:37 AM

Respected users,

I'm trying to prepare an input file for a two-photon absorption calculation at the RI-CC2 level of theory using "define". But I'm lost actually. As mentioned in the manual, the two-photon calculations can be run using escf but I'm unable to make my way to this part using define. Actually I used "ex" but it leads to rpas, ciss, urpa, ucis methods but there is no option for RI-CC2. Any help would be highly appreciated.

Best regards,
Mehboob

Title: Re: Two-photon absorption using RI-CC2
Post by: Arnim on November 03, 2020, 11:03:22 AM

Hello Mehboob,

the 'ex' menu sets the keywords for TDDFT.

The settings for twophoton computation with ricc2 are not yet (status version 7.5) available in define.
You have to put the keywords manually in the control file.
E.g.:
 
$ricc2
  cc2
$excitations
  irrep=a nexc=1
  twophoton states=all operators=(diplen,diplen) freq=0.1d0
$laplace
  conv=6

Cheers,
Arnim

Title: Re: Two-photon absorption using RI-CC2
Post by: mehboob on December 22, 2020, 06:02:39 AM

Thank you Arnim.