From jkl@ccl.net Wed Jul  9 22:25:05 2003 -0400
Message-Id: <200307100216.KAA19145_at_mx1.ustc.edu.cn>
Date: Thu, 10 Jul 2003 10:18:18 +0800
From: <dxl_at_mail.ustc.edu.cn>
Reply-To: dxl_at_mail.ustc.edu.cn
To: chemistry_at_ccl.net
Subject: Fw: Help:stable and freq calculation in g98


Dear CCLs

In B3LYP calculations with different Key words,I got three SCF energies
	(the symmetry is D{inf}h ):

	Key words       energies(Hartree)
	opt           -285.765847272
 	freq          -285.765847272 (guess=read from opt)	          (1)
	stable=opt    -285.782563187
	freq          -285.055421726 (guess=read from stable=opt)     (2)

	
	I think this freq(2) calculation is wrong,because it has a bigger energy
	and a virtual vibrational frequencies. Does the freq(1) give 
	the correct vibrational frequencies ?

    Thank you for your help!
 				
Ding Xunlei
2003-07-10
______________________________________________
Ding Xunlei, Ph.D. Candidate
Open Laboratory of Bond Selective Chemistry
University of Science & Technology of China
Hefei, Anhui 230026, P.R.China
Tel.: 0086-551-3603418
Fax.: 0086-551-3602969
E-mail: dxl_at_mail.ustc.edu.cn
Http://www.bsc.ustc.edu.cn/~dxl

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