From owner-chemistry@ccl.net Mon Oct 31 08:56:01 2011 From: "=?ISO-8859-15?Q?Markus_Sch=FCtz?= schuhtib=-=physik.tu-berlin.de" To: CCL Subject: CCL:G: excited state TDDFT Message-Id: <-45785-111031044907-21929-Y7mOJSZRX1JK3T8lL2OLGA,server.ccl.net> X-Original-From: =?ISO-8859-15?Q?Markus_Sch=FCtz?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Mon, 31 Oct 2011 09:48:43 +0100 MIME-Version: 1.0 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