On Mon,
Oct 31, 2011 at 4:48 AM, Markus Schütz schuhtib=-=
physik.tu-berlin.de <owner-chemistry:_:ccl.net> wrote:
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::http://physik.tu-berlin.de"
target="_blank">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
-= This is automatically added to each message by the mailing script
=-
E-mail to subscribers: CHEMISTRY:_:ccl.net or use:
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-REQUEST:_:ccl.net or use
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml
Before posting, check wait time at: http://www.ccl.net
Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/
Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
http://www.ccl.net/spammers.txt
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/