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Date: Tue, 23 May 2006 07:00:00 +0200
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Forum: ADF and ADF-GUI discussions

Topic: How to search TS with CINEB method

Link	Post Time	Author	Message Excerpt
160	22 May 2006, 05:05 PM CEST	Alexei Yakovlev	Dear ADF user, Please check the HCN_CINEB example in the examples/adf directory. Alexei
162	23 May 2006, 05:05 AM CEST	bluemolecule	[quote:8e37107eae="Alexei Yakovlev"]Dear ADF user, Please check the HCN_CINEB example in the examples/adf directory. Alexei Thanks. I've seen the example and still have some uncertain points " ATOMS 1.C 0.000000 0.000000 0.000000 2.N XN 0.000000 0.000000 3.H XH YH 0.000000 END GEOVAR XN 1.180 1.163 XH 2.196 1.831 1.006 0.105 -0.718 -1.078 YH 0.000 0.799 1.122 1.163 0.813 0.000 END (I guess that the first number and the last one are initial and final values ,respectively;can the numbers between them be set arbitrarily ?) GEOMETRY CINEB 9 iterations 150 OPTIM selected converge grad=0.001 nebspring 1 0.06 END " (the "spring" value is smaller than the default one, and what's the meaning?" ) SCF Convergence 0.00000001 END besides this, I have another question about converge criteria. you see, in Geom section grad converge=1e-3 in SCF section converge=1e-8 Does it mean the converge standard of SCF should be far tighter than that of Geom ?

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Received on 2006-05-23 07:00:00