(unknown charset) [AMBER] amber/gaussian find the transition state

From: (unknown charset) 王珍 <wangzhenzk.126.com>
Date: Wed, 13 Aug 2014 17:03:19 +0800 (CST)

Hi all,
    I am working with QM/MM using the Amber and gaussian,I want to find the transition state. the file I wrote did not work,the file is following;


&cntrl
imin=1, maxcycle=200,
ntb=0,
cut=20,
ifqnt=1
&end
&qmmm
iqatom=1 2 3 4 5 6 7 8 9 10
qm_theory='EXTERN',
qmcut=20.0,
qmcharge=0,
spin=2,
&end
&gau
num_threads=8
method= 'B3LYP'
basis= 6-31G,
opt=ts,
&end
Thank you in advance.
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Received on Wed Aug 13 2014 - 02:30:02 PDT
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