From owner-chemistry ^at^ ccl.net Thu Oct 27 13:21:00 2011 From: "=?ISO-8859-15?Q?Markus_Sch=FCtz?= schuhtib!A!physik.tu-berlin.de" To: CCL Subject: CCL: excited state TDDFT Message-Id: <-45749-111027130553-17902-XbMpU7owIELDtdQTjohdrw+/-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: Thu, 27 Oct 2011 19:05:33 +0200 MIME-Version: 1.0 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