From chemistry-request@ccl.net Fri Aug 1 00:28:22 2003 -0400 Return-Path: Message-ID: <3F29ECCE.7090203/at/uol.com.br> Date: Fri, 01 Aug 2003 01:30:06 -0300 From: Alexander Martins To: chemistry/at/ccl.net Subject: CCL: g98 compilation Hi, I didn't compile the g98 in a FreeBSD machine. The message error is the following: ... endif if (1) then make -f bsd/g98.make JUNK1=JUNK exe ld shared -o util.so dummy.o --whole-archive util.a --no--whole-archive blas.a gau fsplit -e ml0 bsd/main.F ml0.F make -f bsd/g98.make OPTFLAG' ...' ml0.o f77 -O2 .... -c ml0.F g77-30 -O2 ... -o ml0.o util.so rm -f ml0.* make: don't know how to make l1.exe. Stop endif What happend? Can somedody help me? Thanks in advance for any help, Alexander. From chemistry-request@ccl.net Thu Jul 31 20:07:34 2003 Received: from web20707.mail.yahoo.com (web20707.mail.yahoo.com [216.136.226.180]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h7107Y47022176 for ; Thu, 31 Jul 2003 20:07:34 -0400 Message-ID: <20030801000733.78833.qmail-.at.-web20707.mail.yahoo.com> Received: from [137.131.108.26] by web20707.mail.yahoo.com via HTTP; Thu, 31 Jul 2003 17:07:33 PDT Date: Thu, 31 Jul 2003 17:07:33 -0700 (PDT) From: Eric Hu Subject: gaussian 03 solvation calculation error To: chemistry-.at.-ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, I am trying to calculate the solvation energies of the reactants and the transition states. The reactants calculations are fine. However the transition states cpcm calculations crash for different solvation models. It seems that gaussian does not recognize the partial C-H bond in the transition state correctly. I wonder if people have similar experience. Thanks. Eric Here is the message: ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). UA0: Hydrogen 7 is unbound. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results. Error termination via Lnk1e in /usr/local/apps/chemistry/gaussian/g03/l301.exe at Thu Jul 31 03:05:12 2003. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 Job ran on Machine= __________________________________ Do you Yahoo!? Yahoo! SiteBuilder - Free, easy-to-use web site design software http://sitebuilder.yahoo.com From chemistry-request@ccl.net Thu Jul 31 14:03:44 2003 Received: from marcy.nas.nasa.gov (marcy.nas.nasa.gov [129.99.113.17]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6VI3h47014892 for ; Thu, 31 Jul 2003 14:03:44 -0400 Received: from localhost (ioana@localhost) by marcy.nas.nasa.gov (8.11.7+Sun/8.11.7/NAS-6n) with ESMTP id h6VI3OX16718; Thu, 31 Jul 2003 11:03:24 -0700 (PDT) Date: Thu, 31 Jul 2003 11:03:24 -0700 (PDT) From: Ioana Cozmuta To: Vlad.Cojocaru-.at.-mpi-bpc.mpg.de cc: VMD , CCL , namd-.at.-ks.uiuc.edu Subject: Re: vmd-l: Re: CCL:NAMD failure on Berendsen pressure scheme In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Vlad, In the input file you've sent: #***temperature regulation for equilibration step (NPT) using #***temperature coupling temperature 100.0 tcouple on tcoupletemp 300.0 tcouplefile rnaWI_ceq2.pdb ### friction coef.=1.0 tcouplecol B you assign a value of 100K for the initial temperature (that will be used to set the initial velocities of your atoms). Right after that you couple your system to 300K. If you did a previous heating/equilibration to bring your system up to 300K I think it is "cleaner" to continue with the velocities in the .vel file produced in the heating/equilibration run. The reason is that those velocities correspond to an equilibrated system while by resetting the temperature in your NPT run to 300K does not necesarily give you an equilibrated distribution of velocities for your system. Setting it to 100 I think it makes even less sense. I am basing my comments on the input file you've sent to the list. Basically not continuing with the velocities written in the .vel file in the previous run and using the temperature setting to initialize velocities your first ps in the NPT run will be used to reequilibrate the system (depending on the size and complexity of the system the equilibration time varies). I did not say that 1fs is not fine, I just suggested that you could try to increase the integration time step of the EOM to 2fs specially in combination with SHAKE. But then again, this was only a suggestion and the final choice is of course yours. There is a tutorial at http://www.ks.uiuc.edu/Research/namd/tutorial/NCSA2002/hands-on/ where it explains how to generate the files where you define the values for the restraining force constant. I remember I've tried the 0.5 value and I encountered no problems. But I've always generated the files via vmd (so maybe there is a format problem?) 1. If you look into the NAMD src directory in Controller.C there are two definitions, one for PRESSURE and one for GPRESSURE ./Controller.C: iout << "PRESSURE: " << step << " " ./Controller.C: < Dear Ioana, > Thank you very much for the reply. this is a second equilibration step > (first NVT and this one is NPT so the timestep 1.0 is still ok...the > production runs I will run with 2.0) The "temperature=300.0" and not 100 and I > believe you dont need to set "velocities=file" if I set the temp to 300. I > traced the problem..it was something to do with the constraints applied to > hold the solute fixed. > In Amber I use: > Group input for holding the solute fixed > 500.0 > RES 1 142 > END > END > So I tried to apply the same in NAMD by using 500.0 for the force constant in > the B column of the file for restraints...somehow if I changed this 500.000 to > 1.000 in that file thigs work ok. And the values of the properties are > comparable to the amber output. > If you have a bit of time could you tell me: > 1. what is GPRESSURE in the NAMD output? > 2. How can find the averages and the RMS deviations (T, P, Energy) in the > output of NAMD (something simi lar to amber "AVERAGES AFTER N STEPS" and "RMSD > AFTER N STEPS")..I am intersted especiall in Temp, Pressure, Total energy, > Volume and Density. > Thank you very much again, > Ceau > Vlad > > > > > ------------------- > > Hi Vlad, > > > > 1. You say that you did an NVT equilibration previous to the NPT dynamics > > you want to run. But there is nowhere in your script a command where you > > load the velocities from the file generated during equilibration > > (velocities file.vel). Why do you heat up your system if you do not use > > in the end the velocities of the solvent? I do not understand why you are > > going back to Temperature 100. > > 2. I usually also read the unit cell information from the xsc file from > > the previous equilibration > > extendedSystem file.xsc > > 3. You should be able to use a > > timestep of 2fs. I am not sure what water model you are using but with > > Shake/Rattle on this should work (it works for me). > > 4. Here is what I use for the Berendsen pressure coupling: > > > > berendsenPressure on > > berendsenPressureTarget 1.01325 > > berendsenPressureCompressibility 4.9e-5 > > berendsenPressureRelaxationTime 500 > > berendsenPressureFreq 1 > > > > 5. I also define the other parameters (even if they are =1) > > fullElectFrequency 1 > > nonbondedFreq 1 > > stepspercycle 1 > > > > 6. As a general rule, if something is not working, maybe you should look > > back at your heating procedure and minimization, plot out some parameters > > (T, Epotential, Etotal, Evdw..etc). Read Berendsen's paper about the way > > the temperature and pressure coupling works. > > > > 7. Read careful the information listed in the header of the NAMD output > > file (INFO), NAMD is sensitive to the name of the variables you define in > > your input file. And may read them wrong or not at all.If they are > > critical your simulation will not start at all but it may be that they are > > not critical for the simulation to run and still their value will be the > > default one > > > > Hope this helps, > > Ioana > > > > > > > > > > > > On Wed, 30 Jul 2003, Vlad Cojocaru wrote: > > > > > Dear fellows, > > > If you have some experience with namd could somebody explain why this > > > is happening (see error message at the bottom of the message)? I am > > > using the following script:. It is a constant pressure equilibration > > > using Berendsen algorithm for temp and pressure. This equilibration step > > > follows after a minim and a const Vol. eq in which the temperature is > > > adjusted to 300 (also with temp coupling scheme). The protocol below > > > works fine in AMBER but maybe there some differences between the values > > > used by the 2 programs that I didnt figure out. The first eq. at const > > > Vol works fine both in Amber and Namd so I guess there is something > > > about pressure here. If you want more details please let me know!. > > > I would appreciate any advice. Thank you very much , > > > Vlad > > > > > > # *** AMBER force field *** --------------------------------- > > > amber on > > > parmfile rnaWI.top > > > coordinates rnaWI_mdeq2.pdb.coor > > > readexclusions yes > > > exclude scaled1-4 > > > 1-4scaling 0.83333333 #=1/1.2 > > > scnb 2 > > > > > > #*** approximations for nonbonded interactions ------------ > > > switching off > > > cutoff 9 > > > stepspercycle 1 > > > > > > #***equilibration parameters > > > minimization off > > > numsteps 10000 > > > timestep 1.0 > > > > > > #***SHAKE use > > > rigidbonds all > > > > > > #***temperature regulation for equilibration step (NPT) using > > > #***temperature coupling > > > temperature 100.0 > > > tcouple on > > > tcoupletemp 300.0 > > > tcouplefile rnaWI_ceq2.pdb ### friction coef.=1.0 > > > tcouplecol B > > > > > > > > > #***constant pressure equilibration using Berendsen bath coupling > > > usegrouppressure on > > > useflexiblecell on > > > berendsenpressure on > > > berendsenpressuretarget 1.0 > > > berendsenpressurecompressibility 0.0000446 > > > berendsenpressurerelaxationtime 500 > > > berendsenpressurefreq 100 > > > > > > #***PME > > > PME on > > > cellBasisVector1 56.21 0 0 > > > cellBasisVector2 0 58.53 0 > > > cellBasisVector3 0 0 57.89 > > > cellOrigin 0 0 0 > > > PMEGridSizeX 50 > > > PMEGridSizeY 55 > > > PMEGridSizeZ 50 > > > XSTfile rnaWI_mdeq3.XST > > > XSTfreq 200 > > > > > > #***constraints (holding the solute fixed) > > > constraints on > > > consexp 2 > > > consref rnaWI_mdeq2.pdb.coor > > > conskfile rnaWI_res500.pdb > > > conskcol B > > > > > > #***outputnames > > > outputname rnaWI_mdeq3.pdb > > > restartname rnaWI_mdeq3.rst > > > dcdfile rnaWI_mdeq3.dcd > > > dcdfreq 200 > > > veldcdfile rnaWI_mdeq3.vel.dcd > > > veldcdfreq 200 > > > restartfreq 200 > > > outputenergies 100 > > > outputpressure 100 > > > binaryoutput off > > > binaryrestart off > > > > > > > > > > > > ###---error----------------- > > > > > > RESSURE: 300 76798.7 -40631.2 58693.1 -13378.6 29200.3 -5152.76 69223.5 > > > -42523.7 81493.1 > > > GPRESSURE: 300 76687.2 -40836.2 58854.3 -13914.7 29538.5 -4262.26 > > > 68552.2 -42832.5 81484.6 > > > ENERGY: 300 2002.7469 2400.4670 550.4454 0.0000 > > > -61779.2755 9089.4231 60866.5902 0.0000 31247.2457 44377.6430 > > > 1056.1747 62497.3627 62570.0965 185386.7344 -1757.5130 -1600.7691 > > > ERROR: Constraint failure in RATTLE algorithm for atom 121! > > > ERROR: Constraint failure; simulation has become unstable. > > > ERROR: Exiting prematurely. > > > ========================================== > > > > > > -- > > > Vlad Cojocaru > > > Max Planck Institute for Biophysical Chemistry > > > Department: 060 > > > Am Fassberg 11, 37077 Goettingen, Germany > > > tel: ++49-551-201.1327 > > > e-mail: Vlad.Cojocaru-.at.-mpi-bpc.mpg.de > > > home tel: ++49-551-9963204 > > > > > > > > > > > > > > > > > > -= This is automatically added to each message by mailing script =- > > > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line > > > and send your message to: CHEMISTRY-.at.-ccl.net > > > > > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST-.at.-ccl.net > > > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > > > > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > > > Jan Labanowski, jkl-.at.-ccl.net (read about it on CCL Home Page) > > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > > > > > > > > > > > > > > > > From chemistry-request@ccl.net Fri Aug 1 07:51:34 2003 Received: from smtp2.vtr.net (smtp2.vtr.net [200.83.1.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h71BpX47000532 for ; Fri, 1 Aug 2003 07:51:33 -0400 Received: from smtp2.vtr.net (smtp2.vtr.net [200.83.1.20]) by smtp2.vtr.net (8.11.6/linuxconf) with ESMTP id h71BpDl11790; Fri, 1 Aug 2003 07:51:31 -0400 Message-ID: <002901c35823$375b5d20$52c453c8@xenon> Reply-To: "Diego Venegas-Yazigi" From: "Diego Venegas-Yazigi" To: "Computational Chemistry List" Cc: "Venegas-Yazigi, Diego" Subject: CCL: Answers for : Atomic Orb. Coefficients in a Molecular Orbital analysis Date: Fri, 1 Aug 2003 07:51:14 -0400 Organization: Personal MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0026_01C35801.AE765CB0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0026_01C35801.AE765CB0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Hi CCL ers I will summarise the answers I got to my question: The Question: I am interested in a Molecular Orbital composition analysis. I did Single Point calculations in Jaguar 4.2 and Gaussian 98 for Linux Rev = A.9 and in both calculations the sum of the squared coefficients (atomic = orbital coefficients) is not equal to 1, it is a different value for each MO. My question is how to normalise each MO to get a total sum (of the squared = AO coefficients) equal to 1 (one). Answers I have received: Rick Muller: You need to multiply by the elements of the overlap matrix. For orbital = index i and basis function indices a and b: 1 =3D Sum_ab c_ia*S_ab*c_ib Pedro Salvador: You're looking at the MO on the atomic basis set.You'll get 1 if you compute C(T)SC, where S is the overlap of the AO, that in general is different from unit matrix. Sergei Gorelsky: There is a program which will do it for you automatically. Please check www.obbligato.com/software/aomix/ It will process both Jaguar and Gaussian 98/03 output files. Thanks to everybody Diego _________________________________________________ Dr. Diego Venegas Yazigi Postdoctoral Researcher New Magnetic Materials Laboratory Centre for the Advanced and Interdisciplinary=20 Research in Material Science (CIMAT) Olivos 1007, Of. 313, Independencia, 8380492 Santiago, CHILE ----- W Ph. : 56 (2) 678-2801 Mobile : 56 (9) 841-8497 _________________________________________________ -------------------------------------------------------------------------= ------- =20 ------=_NextPart_000_0026_01C35801.AE765CB0 Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable
 
Hi CCL ers
I will summarise the answers I got to my question:
 
The Question:
   I am interested in a Molecular Orbital composition = analysis. I=20 did
Single Point calculations in Jaguar 4.2 and Gaussian 98 for Linux = Rev=20 A.9
and in both calculations the sum of the squared coefficients = (atomic=20 orbital
coefficients) is not equal to 1, it is a different value for = each MO.=20 My
question is how to normalise each MO to get a total sum (of the = squared=20 AO
coefficients) equal to 1 (one).

 
Answers I have received:
 
Rick Muller:
You need to multiply by the elements of the overlap matrix. For=20 orbital 
index i and basis function indices a and b:

1 = =3D Sum_ab=20 c_ia*S_ab*c_ib

Pedro Salvador:
You're looking at the MO on the atomic basis set.You'll get 1 if=20 you
compute C(T)SC, where S is the overlap of the AO, that in general = is
different from unit matrix.

 
Sergei Gorelsky:
There is a program which will do it for you automatically.=20 Please
check

www.obbligato.com/softw= are/aomix/

It=20 will process both Jaguar and Gaussian 98/03 output files.

Thanks = to=20 everybody
 
Diego
_________________________________________________
 =    =20 Dr. Diego Venegas Yazigi
Postdoctoral Researcher
New Magnetic = Materials=20 Laboratory
Centre for the Advanced and Interdisciplinary
Research = in=20 Material Science (CIMAT)
Olivos 1007, Of. 313, Independencia,=20 8380492
Santiago, CHILE
-----
W Ph.  : 56 (2) = 678-2801
Mobile :=20 56 (9) = 841-8497
_________________________________________________
 
 

------=_NextPart_000_0026_01C35801.AE765CB0-- From chemistry-request@ccl.net Thu Jul 31 12:36:10 2003 Received: from kafka.net.nih.gov (kafka.net.nih.gov [165.112.130.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6VGaA47012287 for ; Thu, 31 Jul 2003 12:36:10 -0400 Received: from pollux.cber.nih.gov (pollux.cber.nih.gov [128.231.52.5]) by kafka.net.nih.gov (8.12.9/8.12.9) with ESMTP id h6VGa9x9016808; Thu, 31 Jul 2003 12:36:09 -0400 (EDT) Date: Thu, 31 Jul 2003 11:58:15 -0400 From: Rick Venable To: Michael Chen cc: chemistry_at_ccl.net Subject: Re: CCL:EWALD PME problem In-Reply-To: Message-ID: References: ReplyTo: Rick_Venable_at_nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 30 Jul 2003, Michael Chen wrote: > Sorry to post here again for some pain in the neck. Everytime, when I > used the command line in a multiple- processor run like this: > > NBONDED - > EWALD PMEwald KAPPa 0.55 FFTX 81 FFTY 81 FFTZ 81 - > ORDe 6 cutnb 10 ctofnb 8 ctonnb 7 cutim 10 - > inbfrq -1 imgfrq -1 vdw vshift wmin 1.0 > > CHARMM just stopped right here, which never happened in a > singular-processor run. Thus, in parallel mode, I had no way in using > PME method, but using the commnad like: > > energy group switch cdiel - > vgroup vswitch - > ctonnb 8.0 ctofnb 11.0 cutnb 12.0 cutim 12.0 > > The machine I ran CHARMM on was SUN Solaris system with 30 > processors. Could this be the hardware thing? The values used for FFTX, FFTY, and FFTZ have some restrictions on them; the first is that the integers must have only 2, 3, and 5 as prime factors. Another restriction, which is probably causing your problem, is that the integers used for FFTX etc. must also be evenly divisable by the number of processors. You should probably change FFTX etc. to e.g. 80 (for 8 or 16 processors) or to 90 (30 processors). Also, your values for CTOFNB and KAPPA are significantly different from the recommend ones, so if you haven't carefully evaluated the consequences for the relative force errors, you may wish to reconsider these choices. For more info on evaluating force errors, see the Appendices in Effect of Electrostatic Force Truncation on Interfacial and Transport Properties of Water Scott E. Feller, Richard W. Pastor, Atipat Rojnuckarin, Stephen Bogusz, and Bernard R. Brooks J. Phys. Chem. 1996, vol 100, pp. 17011-17020 =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable:at:nih.gov ALT email: rvenable:at:speakeasy.org ------------------------------------- "Don't blame me, I voted for Kang." Homer =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= From chemistry-request@ccl.net Fri Aug 1 19:38:15 2003 Received: from ns0.scripps.edu (ns0.scripps.edu [192.42.82.58]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h71NcEpI004697 for ; Fri, 1 Aug 2003 19:38:15 -0400 Received: from antigen.scripps.edu (antigen.scripps.edu [137.131.200.100]) by ns0.scripps.edu (8.11.7/TSRI-4.2rx) with SMTP id h71NcGZ03692 for ; Fri, 1 Aug 2003 16:38:16 -0700 (PDT) Received: from relay1.scripps.edu(137.131.200.29) by antigen.scripps.edu via csmap id 5827; Fri, 01 Aug 2003 16:33:39 -0700 (PDT) Received: from renoir.scripps.edu (renoir [137.131.252.25]) by relay1.scripps.edu (8.11.7/TSRI-4.4.1rAVB) with ESMTP id h71NaoV18212; Fri, 1 Aug 2003 16:36:50 -0700 (PDT) Received: by renoir.scripps.edu (Postfix, from userid 1376) id 36E5F1113; Fri, 1 Aug 2003 16:36:50 -0700 (PDT) Received: from localhost (localhost [127.0.0.1]) by renoir.scripps.edu (Postfix) with ESMTP id 3273F1111; Fri, 1 Aug 2003 16:36:50 -0700 (PDT) Date: Fri, 1 Aug 2003 16:36:50 -0700 (PDT) From: Michael Crowley To: Rick Venable Cc: Michael Chen , Subject: Re: CCL:EWALD PME problem In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Rick and Michael, I will check, but I am fairly sure that the fft dims do not need to be a multiple of number of processors, at least that was my intention. 2,3,5 prime factors is definitely essential There is one more catch: If you are using RCFFT (real-to-comlex) then the x-fftdim must be even. Check you output for a lind specifying whether it is real-to-complex, or check your pref.dat, or have a line in your script : pref and check if RCFFT is there. If not, then only the 2,3,5 restriction applies. Sincerely, Mike ----------------------------------------------------------------- Physical mail: Dr. Michael F. Crowley Department of Molecular Biology, TPC6 The Scripps Research Institute 10550 North Torrey Pines Road La Jolla, California 92037 Electronic mail: crowley{at}scripps.edu Telephone: 858/784-9290 Fax: 858/784-8688 ----------------------------------------------------------------- From chemistry@ccl.net Fri Aug 1 19:32:15 2003 -0400 Return-Path: Received: from mx1.ustc.edu.cn ([218.22.21.1]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h71NWEA06368 for ; Fri, 1 Aug 2003 19:32:14 -0400 (EDT) Received: from dxl ([202.38.82.79]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id HAA08854 for ; Sat, 2 Aug 2003 07:28:46 +0800 Message-Id: <200308012328.HAA08854=at=mx1.ustc.edu.cn> Date: Sat, 2 Aug 2003 7:31:14 +0800 From: dxl=at=mail.ustc.edu.cn Reply-To: dxl=at=mail.ustc.edu.cn To: "chemistry=at=ccl.net" Subject: Fw: help:g98 calculation with stable and spin contamination Dear CCls When I did a single point calculation(B3LYP,Charge=0, Multiplicity = 2) with stable=opt,I found that after the stable-optimized step, 1.The energy was lower than before by about 0.8eV. 2.Some of the molecular orbital symmetries could not be determined by G98. 3.there was some spin contamination: Annihilation of the first spin contaminant: S**2 before annihilation 1.5904, after 0.7905 4.The energy is still bigger than the experiment datum by 0.3eV. Based on this single point calculation, I do a TD calculation (use guess=(read,nosymm)),but got a bad result. I think the stable=opt brings the spin contaminant up and result in the bad results. Then how to solve this problem? Thank you for your help! Ding Xunlei 2003-08-01 ______________________________________________ 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 = = = = = = = = = = = = = = = = = = = =