CCL: excited state TDDFT
- From: Markus Schütz <schuhtib::physik.tu-berlin.de>
- Subject: CCL: excited state TDDFT
- Date: Thu, 27 Oct 2011 19:05:33 +0200
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
--
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