From owner-chemistry@ccl.net Wed Aug 22 20:52:01 2007 From: "Konstantin Kudin konstantin_kudin~!~yahoo.com" To: CCL Subject: CCL:G: ADMP initial velocities Message-Id: <-34985-070822200249-6075-HdX8MIWNneCoXK+O0thGxA%server.ccl.net> X-Original-From: Konstantin Kudin Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 22 Aug 2007 16:02:28 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Konstantin Kudin [konstantin_kudin.:.yahoo.com] Hi Aviva, Perhaps, the first thing to try is to check if the BOMD could run with the same input. If that is OK, then your problem could be due to the following. When the velocities are set to large values, the nuclei are suddenly moving fast, but the wavefunctions are still sitting dormant and have no velocities (at {t-dt} and {t} they were the same). So the nuclei might be running away from the electrons, before those had a chance to catch up. To fix this one could input velocities, do a few BOMD steps, and then restart with ADMP such that the wavefunctions at this point are moving in sync with the nuclei. Please post back if this helped. Regards, Konstantin --- "Aviva Litovitz ael23=cornell.edu" wrote: > > Sent to CCL by: "Aviva Litovitz" [ael23-$-cornell.edu] > I am trying to run ADMP trajectories in gaussian by entering in > initial velocities (ReadMWVelocity) but it only seems to work if > these velocities are very small. With larger velocities (~10^13 > amu1/2*Bohr/sec), after the initial position, the calculation stops > or the energy balloons and the coordinates turn into asterisks. Any > suggestions? > Thanks, > Aviva > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > > > ____________________________________________________________________________________ Be a better Heartthrob. Get better relationship answers from someone who knows. Yahoo! Answers - Check it out. http://answers.yahoo.com/dir/?link=list&sid=396545433