From owner-chemistry@ccl.net Thu Jul 3 02:35:01 2008 From: "Tommaso Marcelli marcelli^_^theochem.kth.se" To: CCL Subject: CCL:G: Unable to achieve self-consistence Message-Id: <-37288-080702190621-7109-EYidVbh2FcQ+02v1KhdDCQ-x-server.ccl.net> X-Original-From: "Tommaso Marcelli" Date: Wed, 2 Jul 2008 19:06:17 -0400 Sent to CCL by: "Tommaso Marcelli" [marcelli _ theochem.kth.se] I am having trouble in calculating frequencies with a 2-layers Oniom for a 236 atoms system in Gaussian 03: 200 atoms AM1 and 36 atoms B3LYP/6-31G(d,p). Besides frequencies the system seems to work fine, I have no problems in geometry optimization and also transition state search with local Hessian works very nice using the same level of theory. This is the end of my output: ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET """""""""""""UNABLE TO ACHIEVE SELF-CONSISTENCE DELTAE= 0.4558E+05 DELTAP= 0.1788E+01 Error termination via Lnk1e in /pdc/vol/gaussian/G03RevD.01/amd64_fc3/g03/l402.exe at Thu Jul 3 00:22:30 2008. Job cpu time: 1 days 2 hours 14 minutes 42.3 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 13 Scr= 1 Command exited with non-zero status 1 61748.03user 32734.44system 13:07:41elapsed 199%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+940278minor)pagefaults 0swaps I already included maxcycle=1200 and vshift=500 in my input but the problem stays exactly the same. Any suggestions on how to fix this? Thanks in advance From owner-chemistry@ccl.net Thu Jul 3 10:44:00 2008 From: "=?ISO-8859-2?Q?=A9imon_Budz=E1k?= budzak*fpv.umb.sk" To: CCL Subject: CCL:G: Transition dipole Message-Id: <-37289-080703095742-28434-BRink3/013M4xDPeIkHXUg_-_server.ccl.net> X-Original-From: =?ISO-8859-2?Q?=A9imon_Budz=E1k?= Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-2; format=flowed Date: Thu, 03 Jul 2008 15:26:27 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-2?Q?=A9imon_Budz=E1k?= [budzak###fpv.umb.sk] Dear All, is it possible to obtain transition dipole moments between excited states at TD-DFT level of theory in Gaussian or in other software? Thanks in advance Simon