CCL:G: excited state TDDFT

[Markus Schütz <schuhtib::physik.tu-berlin.de>]

 Sent to CCL by: =?ISO-8859-15?Q?Markus_Sch=FCtz?= [schuhtib *
 physik.tu-berlin.de]
 Am 27.10.2011 19:05, schrieb Markus Schütz schuhtib!A!physik.tu-berlin.de:
> Sent to CCL by: =?ISO-8859-15?Q?Markus_Sch=FCtz?=
>  [schuhtib::physik.tu-berlin.de]
>  Hello,
> I tried to calculate the second excited state of adamantane cation
>  (opt and freq) in TDDFT ( # TD(root=2,NStates=40) b3lyp/cc-pvtz opt
>  sym=loose). Unfortunately the calculation ended with
>  'You need to solve for more vectors in order to follow this state.'
> So I set the keyword for NStates first to 10 then to 25 and finally
>  also to 40, but the message is the same.
>  I tried another way: From a cis calculation I wanted to get the force
>  contants using them for the TDDFT calculation. But the cis calculation
>  also ended with the message above (NStates=25). Is it useful to set
>  NStates much higher or is there another way to do the TDDFT
>  calculation?
> By the way, I also tried a cis calculation (# CIS=(Root=2, NStates=40)
>  hf/cc-pvtz opt(calcFC) freq sym=loose). This delivers the message
>  'Tx not orthogonal to T.'
>  I couldn't find any solution for this problem.
>  Regards,
>  Markus
 Sorry,
 forgot to say I'm using Gaussian09.
 --
 Markus Schütz
 Institut für Optik und Atomare Physik
 AG Dopfer
 Sekretariat EW 3-1
 Technische Universität Berlin
 Hardenbergstraße 36
 10623 Berlin
 Tel +49 (0)30 314 29808
 Raum EW 337