Subject: Trajectory calculation

From: "Jackie Wu" <[email-masked]>
Date: Fri, 26 Jul 2002 08:00:26 -0400

Dear cclers,

I am trying to do a direct dynamics trajectory calculation on a test example. But it seems there is a syntax error in my input file. I have checked the Gaussian manual, but did not find a clue. Does anybody knows what is going on? The input keywords are :

# b3lyp/6-31g(d) traj(ntraj=20, steps=100, phase(1,3), rtemp=500) geom=crowd

QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
G(D) GEOM=CROWD # TRAJ(NTRAJ=20,STEPS=10
'
Last state="Trj2"
TCursr=10128 LCursr=  35
Error termination via Lnk1e in /home/jgauld/g98/l1.exe.

It seems that the keywords in the bracket following Traj does not correct.

Thanks.

Zhijian WU

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