From chemistry-request&$at$&ccl.net Thu Apr 28 09:45:56 2005 Received: from relay4.delfa.net (relay4.delfa.net [193.125.210.9]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3SDjqVC028657 for ; Thu, 28 Apr 2005 09:45:53 -0400 X-Envelope-To: chemistry = = = ccl.net Received: from [192.168.5.1] (CPE0050bfacfe11-CM00122573bb18.cpe.net.cable.rogers.com [24.42.82.45]) (authenticated bits=0) by sycorax.delfa.net (8.13.3/8.13.3/Sycorax.Delfa) with ESMTP id j3SDjnPL014670 (version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NO); Thu, 28 Apr 2005 17:45:51 +0400 Message-ID: <4270E90D.3020706 = = = xenon.spb.ru> Date: Thu, 28 Apr 2005 09:45:49 -0400 From: Dmitri Rozmanov User-Agent: Debian Thunderbird 1.0 (X11/20050116) X-Accept-Language: en-us, en MIME-Version: 1.0 To: "G. Vergoten" , CCL Subject: Re: CCL:rhf water with GAMESS References: <426FA4F8.4000805 = = = xenon.spb.ru> <6.2.1.2.1.20050428084954.01ee92d0 = = = pop.univ-lille1.fr> In-Reply-To: <6.2.1.2.1.20050428084954.01ee92d0 = = = pop.univ-lille1.fr> Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.2 required=5.0 tests=UPPERCASE_25_50 autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi, Well, the energies are the same, till the last digit. Probably this means the same point then. Looks like the difference in the hessian. Regards, --- Dmitri Rozmanov. G. Vergoten wrote: > Hi Dima > > It is clear that R2 gives the correct results ( six zero frequencies ). > R3 gives you three "imaginary" frequencies which perhaps means that you > did not get a minimum and need more convergence. > Best regards > Gerard > > At 04:43 PM 4/27/2005, you wrote: > >> Dear Colleagues, >> >> I am trying to do some testing calculation of the water molecule with >> GAMESS by RHF method. >> What is strange that GAMESS from 19 MAY 2004 (R3) gives me different >> frequencies >> than GAMESS from 14 JAN 2003 (R2) using exactly the same input file: >> >> Here is what I get for the located point using 19 MAY 2004 (R3) version: >> TOTAL ENERGY = -76.0468293144 >> 1 2 3 >> 4 5 >> FREQUENCY: 280.21 236.50 193.39 0.00 0.01 >> REDUCED MASS: 1.04398 1.00783 1.12583 6.00352 >> 6.00351 >> IR INTENSITY: 2.76026 0.00000 7.96375 0.00000 >> 0.00000 >> 6 7 8 9 >> FREQUENCY: 0.02 1748.03 4157.15 4280.38 >> REDUCED MASS: 6.00530 1.08292 1.04494 1.08395 >> IR INTENSITY: 0.00000 2.00034 1.13027 2.55149 >> >> Here is what I get for the located point using 14 JAN 2003 (R2) version: >> TOTAL ENERGY = -76.0468293144 >> 1 2 3 >> 4 5 >> FREQUENCY: 0.04 0.04 0.04 0.63 0.67 >> REDUCED MASS: 6.00352 5.98077 5.99453 1.00823 >> 1.04374 >> IR INTENSITY: 0.00000 0.00001 0.00000 0.03196 >> 2.73975 >> 6 7 8 9 >> FREQUENCY: 0.73 1753.77 4166.99 4290.52 >> REDUCED MASS: 1.12669 1.08346 1.04444 1.08404 >> IR INTENSITY: 8.41034 2.67853 0.48998 1.76857 >> >> Does anybody know what is going on? >> >> Below, the input itself is given. >> >> Thank you in advance. Regards, >> >> --- Dmitri Rozmanov. >> >> ----------------------------------------------------------------------------------- >> >> $CONTRL >> SCFTYP=RHF >> ICHARG=0 >> MULT=1 >> RUNTYP=OPTIMIZE >> EXETYP=RUN >> MAXIT=200 >> COORD=UNIQUE >> $END >> >> $SYSTEM >> TIMLIM=30000 >> MEMORY=15000000 >> $END >> >> $BASIS >> GBASIS=DZV >> NDFUNC=1 NPFUNC=1 >> DIFFSP=.F. DIFFS=.F. >> $END >> >> $SCF >> CONV=1.0d-8 >> DIRSCF=.TRUE. >> $END >> >> $STATPT >> OPTTOL = 1e-10 >> NSTEP=300 >> HSSEND=.TRUE. >> $END >> $GUESS >> GUESS=HUCKEL >> !GUESS=MOREAD >> $END >> >> $FORCE >> TEMP(1)=298.15 >> !NVIB=2 >> $END >> >> $DATA >> H2O RHF DZV(1p1d) OPTIMIZE/HESSIAN / R-1080-01 >> C1 >> O 8.0 0.0 0.0 0.0 >> H 1.0 0.0 0.7 0.7 >> H 1.0 0.0 0.7 -0.7 >> $END >> >> >> >> >> >> >> >> >> >> >> -= This is automatically added to each message by the mailing script =- >> To send e-mail to subscribers of CCL put the string CCL: on your >> Subject: line >> and send your message to: CHEMISTRY = = = ccl.net >> >> Send your subscription/unsubscription requests to: >> CHEMISTRY-REQUEST = = = ccl.net HOME Page: http://www.ccl.net | Jobs Page: >> http://www.ccl.net/jobs >> If your is mail bouncing from ccl.net domain due to spam filters, please >> use the Web based form from CCL Home Page >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> >> >> >> >