From owner-chemistry@ccl.net Mon Mar 10 03:20:01 2008 From: "soumya samineni soumya_samineni%%rediffmail.com" To: CCL Subject: CCL:G: G03:hyperpolarizability calculations Message-Id: <-36466-080310031239-1842-te7fFhUSIj947bS90MeKBQ ~ server.ccl.net> X-Original-From: "soumya samineni" Date: Mon, 10 Mar 2008 03:12:35 -0400 Sent to CCL by: "soumya samineni" [soumya_samineni.^^^.rediffmail.com] Hi all, Sry for a naive question ... How can i get the hyperpolarizability of organic molecule using the G03 program ... thanx in advance soumya From owner-chemistry@ccl.net Mon Mar 10 05:05:00 2008 From: "Ewald Pauwels ewald.pauwels-,-ugent.be" To: CCL Subject: CCL:G: Isotropic Fermi Contact Couplings Message-Id: <-36467-080310045930-20031-4s151BQXxUrvrjgJG9iAzw{:}server.ccl.net> X-Original-From: Ewald Pauwels Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 10 Mar 2008 09:59:37 +0100 MIME-Version: 1.0 Sent to CCL by: Ewald Pauwels [ewald.pauwels:+:ugent.be] Dear Dimitri, Your input is just fine, but like I mailed earlier, you should add the Iop(6/82=1) in the route section. Gaussian doesn't print the (an)isotropic hyperfine components for systems with more than 100 atoms. Sincerely, Ewald. Dimitri Svistunenko svist : essex.ac.uk wrote: > Sent to CCL by: "Dimitri Svistunenko" [svist|essex.ac.uk] > Why is it, the couplings are printed in the output file for small molecules but are not for the structures of a size of about 200 atoms. We managed of get the anisotropic components by using PROP=EPR, but the isotropic components are still not in the output. It seems that ReadAtoms might be required as an NMR option for calculating specific atons only (specified at the end of input file). But this keyword, NMR=ReadAtons returns an erroe 1 sec after statr with an error in the first line. Basically, I cannot see anything wrong with the input file, but maybe you could: > > %chk=tptog.chk > %mem=256mb > # B3LYP/6-31G* SP NMR=ReadAtoms > > SP calculation; tyr and peptide optimised together > > 0 2 > C > C 1 1.51926 > O 2 1.22113 1 122.77328 > N 2 1.38393 1 114.95671 3 179.83033 > C 4 1.45852 2 121.6391 1 -166.6051 > C 5 1.54617 4 113.69401 2 -123.5313 > O 6 1.22606 5 120.57219 4 -162.35476 > C 5 B1 4 A1 2 D1 > C 8 B2 5 A2 4 D2 > * > * > * > D19 118.7436 > D20 -0.4311 > > 27-32 > 41 > -- Ewald Pauwels Center for Molecular Modeling Ghent University Proeftuinstraat 86 B-9000 Gent Belgium http://molmod.ugent.be ewald.pauwels||UGent.be +32 9 264 65 76 From owner-chemistry@ccl.net Mon Mar 10 05:36:01 2008 From: "Ridha Khalfa khalfaridha++hotmail.com" To: CCL Subject: CCL:G: Problems in ONIOM calculation Message-Id: <-36468-080310045534-19207-ZuUcO0qXL7aIHwjddNYqvg- -server.ccl.net> X-Original-From: "Ridha Khalfa" Date: Mon, 10 Mar 2008 04:55:29 -0400 Sent to CCL by: "Ridha Khalfa" [khalfaridha .. hotmail.com] Dear all, I am trying to perform an ONIOM two layers calculations where the amino acids of the enzyme are the MM (UFF) section is fixed and smaller part QM section is allowed to optimize (there is one link atom). However it always fails to optimize. the calculation runs fine for many cycles (over 500 steps) and then fails. my input key words are: #N ONIOM(MPW1PW91/6-31g(d,p):UFF)=EmbedCharge opt=z-matrix Bits of the output file: Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) x1 -5.76478 0.00124 0.00000 NaN NaN NaN x2 -4.39985 0.00030 0.00000 NaN NaN NaN x3 -2.64003 0.00096 0.00000 NaN NaN NaN x4 -0.60586 -0.00286 0.00000 NaN NaN NaN x5 0.03020 -0.00057 0.00000 NaN NaN NaN x6 -1.56677 -0.00061 0.00000 NaN NaN NaN x7 -3.58054 -0.00033 0.00000 NaN NaN NaN x8 -7.80313 0.00029 0.00000 NaN NaN NaN x9 -5.12695 0.00008 0.00000 NaN NaN NaN x10 -5.43994 -0.00135 0.00000 NaN NaN NaN x11 -3.23440 0.00058 0.00000 NaN NaN NaN x12 0.57160 0.00209 0.00000 NaN NaN NaN x13 2.04325 0.00057 0.00000 NaN NaN NaN x14 -0.30282 -0.00021 0.00000 NaN NaN NaN x15 -1.06497 -0.00023 0.00000 NaN NaN NaN x16 -4.71694 0.00002 0.00000 NaN NaN NaN x17 -2.15084 -0.00012 0.00000 NaN NaN NaN x18 -5.05453 0.00090 0.00000 NaN NaN NaN x19 -5.39630 -0.00154 0.00000 NaN NaN NaN x20 -3.18320 0.00023 0.00000 NaN NaN NaN x21 -0.96164 0.00017 0.00000 NaN NaN NaN x22 -3.17718 0.00070 0.00000 NaN NaN NaN x23 -1.73595 0.00016 0.00000 NaN NaN NaN x24 -1.38094 -0.00021 0.00000 NaN NaN NaN x25 -5.87715 -0.00030 0.00000 NaN NaN NaN x26 -6.01825 -0.00006 0.00000 NaN NaN NaN x27 -5.12873 -0.00002 0.00000 NaN NaN NaN x28 -7.21828 0.00117 0.00000 NaN NaN NaN . . . GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C69H106N15O17(1+) Framework group D*H[O(C),C*(.NCCCCCHHHHHHHHHCCCCCOHHHHHHHHCCCCCOHHHHHCCCOCHHNHHNCCOCCOOHHHHHHNCCOCCCCHHHHHHHHHHHHNCC Framework group OCCCCNHHHHHHHHHHHHHNCCOCCNCCNHHHHHHHHHHNCCOCCONHHHHHHHNCCOCCCCCCCHHHHHHHHHHNCCOCCCONHHHHHHHHHHHNCCOC Framework group CCCCCCOOHHHHHHHHHHH)] Deg. of freedom 103 Full point group D*H NOp 8 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C69H106N15O17)] New FWG=D*H [O(C1),C*(.N1C1C1C1C1C1H1H1H1H1H1H1H1H1H1C1C1C1C1C1O1H1H1H1H1H1H1H1H1C1C1C1C1C1O1H1H1H1H1H1C1C1C1O1C1H1H1N1H1H1 N1C1C1O1C1C1O1O1H1H1H1H1H1H1N1C1C1O1C1C1C1C1H1H1H1H1H1H1H1H1H1H1H1H1N1C1C1O1C1C1C1C1 New FWG=N1H1H1H1H1H1H1H1H1H1H1H1H1H1N1C1C1O1C1C1N1C1C1N1H1H1H1H1H1H1H1H1H1H1N1C1C1O1C1C1O1N1H1H1H1H1H1H1H1N1C1C1O1C1C1C1C1C1 C1C1H1H1H1H1H1H1H1H1H1H1N1C1C1O1C1C1C1O1N1H1H1H1H1H1H1H1H1H1H1H1N1C1C1O1C1C1C1C1C1C1 New FWG=C1O1O1H1H1H1H1H1H1H1H1H1H1H1)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061003 0.000000 0.000000 0.000000 2 7 10071000 0.000000 0.000000 0.000000 3 6 10061000 0.000000 0.000000 0.000000 4 6 10061000 0.000000 0.000000 0.000000 5 6 10061000 0.000000 0.000000 0.000000 6 6 10061000 0.000000 0.000000 0.000000 7 6 10061002 0.000000 0.000000 0.000000 8 1 10011000 0.000000 0.000000 0.000000 9 1 10011000 0.000000 0.000000 0.000000 . . . . Rotational constants (GHZ): 0.0000000 0.0000000 0.0000000 Mismatch for IA= 43 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 44 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 45 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 46 IOp= 2 Lay=2 IAnM= 1 IAtM= 10011000 ACM= -0.106000 Dist= 0.723886 0.723886 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 47 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 48 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 49 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 50 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 51 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 JA= 1 Lay=1 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 Mismatch for IA= 52 IOp= 2 Lay=2 IAnM= 0 IAtM= 0 ACM= 0.000000 Dist= 0.000000 0.000000 . . . Symmetry turned off in CkOnSy: Model systems do not conform to real system point group. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. ChrgS2: IScale= 0 0 5 5 5 5 Standard basis: EHTBasis (5D, 7F) Repuls: I= 2 J= 1 R= 0.00D+00 Repuls: I= 3 J= 1 R= 0.00D+00 Repuls: I= 3 J= 2 R= 0.00D+00 Repuls: I= 4 J= 1 R= 0.00D+00 Repuls: I= 4 J= 2 R= 0.00D+00 Repuls: I= 4 J= 3 R= 0.00D+00 Repuls: I= 207 J= 178 R= 0.00D+00 Repuls: I= 207 J= 179 R= 0.00D+00 Repuls: I= 207 J= 180 R= 0.00D+00 Repuls: I= 207 J= 181 R= 0.00D+00 Repuls: I= 207 J= 182 R= 0.00D+00 Repuls: I= 207 J= 183 R= 0.00D+00 Repuls: I= 207 J= 184 R= 0.00D+00 Repuls: I= 207 J= 185 R= 0.00D+00 Repuls: I= 207 J= 186 R= 0.00D+00 Repuls: I= 207 J= 187 R= 0.00D+00 Repuls: I= 207 J= 188 R= 0.00D+00 Repuls: I= 207 J= 190 R= 0.00D+00 Repuls: I= 207 J= 191 R= 0.00D+00 Repuls: I= 207 J= 192 R= 0.00D+00 Repuls: I= 207 J= 193 R= 0.00D+00 Repuls: I= 207 J= 194 R= 0.00D+00 Repuls: I= 207 J= 195 R= 0.00D+00 Repuls: I= 207 J= 196 R= 0.00D+00 Repuls: I= 207 J= 197 R= 0.00D+00 Repuls: I= 207 J= 198 R= 0.00D+00 Repuls: I= 207 J= 199 R= 0.00D+00 Repuls: I= 207 J= 200 R= 0.00D+00 Repuls: I= 207 J= 201 R= 0.00D+00 Repuls: I= 207 J= 202 R= 0.00D+00 Repuls: I= 207 J= 203 R= 0.00D+00 Repuls: I= 207 J= 204 R= 0.00D+00 Repuls: I= 207 J= 205 R= 0.00D+00 Repuls: I= 207 J= 206 R= 0.00D+00 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 415 basis functions, 721 primitive gaussians, 415 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy NaN Hartrees. NAtoms= 207 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 415 RedAO= T NBF= 415 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Unable to project occupied orbitals ! Error termination via Lnk1e in /bb/che/wilkiej/g03/l401.exe at Thu Feb 28 21:10:09 2008. Job cpu time: 9 days 4 hours 53 minutes 27.8 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 41 Scr= 76 I would be very grateful if anyone could give some ideas of how to solve this problem. Regards Ridha Khalfa khalfaridha!^!hotmail.com From owner-chemistry@ccl.net Mon Mar 10 10:36:00 2008 From: "Uwe Huniar uwe.huniar!^!cosmologic.de" To: CCL Subject: CCL: New TURBOMOLE release Message-Id: <-36469-080310102924-21645-OJSpghFBbmnSkXBjUNEsyQ---server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Mon, 10 Mar 2008 15:29:29 +0100 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [uwe.huniar]-[cosmologic.de] TURBOMOLE 5.10 has been released. What it is: "TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements." (http://www.turbomole-gmbh.com). New features: * Vibrational Raman intensities using analytical derivatives of frequency-dependent TDHF and (hybrid) TDDFT polarizabilities * Spin-Orbit Coupling Two-component RI-Hartree-Fock and RI-DFT calculations with Spin-Orbit-ECPs (spin-orbit coupling) * SCS-RI-MP2 energy and gradients, for closed-shell HF and UHF reference states, sequential and *parallel* implementation * Periodic Point Charges for HF and DFT, energy and gradient calculations * DFT+D, DFT with dispersion, energy + gradients for serial and parallel version And many further improvements. For a detailed list see: http://www.cosmologic.de/QuantumChemistry/improvements.html Turbomole 5.10 is supported on a variety of platforms like: * Linux/PC (32 and 64 bit AMD and Intel CPUs) * MS Windows Win32 (2000, XP, Vista) * MacOS X (Intel 64bit) * HP-UX (Itanium2) * various Unix systems like AIX, Linux/PowerPC, Linux/Itanium, or SGI Altix. TURBOMOLE is distributed by COSMOlogic (http://www.cosmologic.de) and our various resellers (see http://www.cosmologic.de/Home/reseller.html). Regards, The Turbomole Support Team -- ------------------------------------------------------------------------------ Turbomole Support Team COSMOlogic GmbH&Co.KG Burscheider Str. 515 D-51381 Leverkusen, Germany turbomole at cosmologic dot de, info at turbomole dot com From owner-chemistry@ccl.net Mon Mar 10 11:10:01 2008 From: "Utpal Sarkar utpalchemiitkgp : gmail.com" To: CCL Subject: CCL: How to model force field of metal carbide with the help of ab initio d Message-Id: <-36470-080310104158-25848-udWxfgeDGRMi+fPSFdCxUA*|*server.ccl.net> X-Original-From: "Utpal Sarkar" Date: Mon, 10 Mar 2008 10:41:54 -0400 Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp-.-gmail.com] Hi CCL Users: I am doing the molecular dynamics simulation of metal carbide. But I couldnot find suitable force field of metal( Fe, Co, Ni etc) carbide. So I am trying to model the force field with the help of ab initio calculation. But I donot have any idea how to do it practically. Does anybody help me formulating the force fied for it? Any kind of help is greately appreciable. Thanks and regards Utpal Sarkar From owner-chemistry@ccl.net Mon Mar 10 13:03:00 2008 From: "Andreas Bick andreas.bick-.-scienomics.com" To: CCL Subject: CCL: How to model force field of metal carbide with the help of ab initio d Message-Id: <-36471-080310130027-10591-iVy4L0k3XofCT/NNBFGWSQ,,server.ccl.net> X-Original-From: Andreas Bick Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 10 Mar 2008 18:00:12 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Bick [andreas.bick=scienomics.com] Hi Uptal, you can try the Universal forcee field: Application of a Universal Force Field to Metallic Complexes. A. K. Rappe', K. S. Colwell, and C. J. Casewit. Inorg. Chem., 32, 3438 (1993) Best regards Andreas >Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp-.-gmail.com] >Hi CCL Users: > I am doing the molecular dynamics simulation of metal carbide. But I couldnot find suitable force field of metal( Fe, Co, Ni etc) carbide. So I am trying to model the force field with the help of ab initio calculation. But I donot have any idea how to do it practically. >Does anybody help me formulating the force fied for it? >Any kind of help is greately appreciable. >Thanks and regards >Utpal Sarkar> > > > > -- Dr. Andreas Bick Scienomics SARL Sales and Marketing mobile: +491621309945 From owner-chemistry@ccl.net Mon Mar 10 16:25:00 2008 From: "David Hose anthrax_brothers!^!hotmail.com" To: CCL Subject: CCL:G: G03:hyperpolarizability calculations Message-Id: <-36472-080310162316-21423-I1BwW//APsEA+pTKJb6dog..server.ccl.net> X-Original-From: "David Hose" Date: Mon, 10 Mar 2008 16:23:12 -0400 Sent to CCL by: "David Hose" [anthrax_brothers ~ hotmail.com] Soumya, > From my point of view, there is no such thing as a dumb question. Besides as I'm also a new user of G03, I'm likely to be posting some equally 'dumb' questions myself over the next couple of months. Better build up some 'credits' with the list before I post them! ;-) If you check out the FREQ keyword in the Gaussian manual (http://www.gaussian.com/g_ur/k_freq.htm) it says that starting the line containing the freq statement with #P results in more information being produced in the output, which includes the polarizabilities and hyperpolarizabilities. Use: #P HF/6-31G(d,p) Freq Test Instead of: # HF/6-31G(d,p) Freq Test Hope that helps. Regards, Dave. CCL:G: G03:hyperpolarizability calculations > From: soumya samineni soumya_samineni%%rediffmail.com (owner-chemistry*|*ccl.net) Sent: 10 March 2008 07:57:31 Reply-to: CCL Subscribers (chemistry*|*ccl.net) To: Hose, David (anthrax_brothers*|*hotmail.com) Sent to CCL by: "soumya samineni" [soumya_samineni.*|*.rediffmail.com] Hi all, Sry for a naive question ... How can i get the hyperpolarizability of organic molecule using the G03 program ... thanx in advance soumya From owner-chemistry@ccl.net Mon Mar 10 17:17:01 2008 From: "David Hose anthrax_brothers_-_hotmail.com" To: CCL Subject: CCL:G: G03-SCRF calculations with hexane Message-Id: <-36473-080310171210-27135-kDgDa0HPY2kbOaBmMA3mqw::server.ccl.net> X-Original-From: "David Hose" Date: Mon, 10 Mar 2008 17:12:06 -0400 Sent to CCL by: "David Hose" [anthrax_brothers|*|hotmail.com] Jose, Like you, I'm also trying to run PCM calculations in non-standard solvents. Since my original post I've been digging through the literature trying to find answers for DMF and NMP. The Gaussian manual states that if you don't state values explicit values for EPS, RSOLV, DENSITY and EPSINF, then they default to the values for water (http://www.gaussian.com/g_ur/k_scrf.htm). So just specifying the dielectric constant isn't enough. You could just go with the values for heptane (I doubt that it will make much of a difference). In the course of chasing down values for the solvent radii, I came across an interesting paper by E.S. Boes et al., Chemical Physics, 2006, 331, 142158 (dx.doi.org/10.1016/j.chemphys.2006.08.028) They were looking at the parameterisation of IEF- PCM calculations of mono-anions in acetonitrile and DMF. The paper cites Abraham and Liszi (J. Chem. Soc. Faraday Trans. 1978, 74, 1604.) for the molecular radii of the solvents which in turn states that the radii of the solvents are calculated from the Stearn - Eyring equation (A. E. Stearn and H. Eyring. J. Chem. Phys., 1937, 5, 113). r=(V/8*Na)^(1/3) where r is the solvent radius (Angstroms), V is solvent molar volume (m3 / mol), and Na is Avogadro's constant. The EPSINV values are causing me a headache. Whilst the CRC Rubber Handbook of Chemistry and Physics has loads of information about the dielectric constant of water at different temperatures, pressures and frequencies, I can't find values for DMF and NMP. In your case, I would either use the value quoted for heptane (the output contains the values used in the PCM calculation) or use the default value for water which from memory is about 1 - 2 (personally I'd use the value for heptane in the absence of any better data). Hope that helps. Regards, Dave. Sent to CCL by: "Jose P. Ceron" [jpceron(_)um.es] Dear all, I need to include solvent effects in TDDFT calculations to compare my results with experimental data. The problem is that the UV-Vis spectra are made in hexane and this solvent is not define in Gaussian. I know EPS, RSOLV, DENSITY and EPSINF keyword can be used with PCM model, but is it enough to specify EPS(hexane)=2.0? Any suggestion will be welcome!! Thanks in advanced, Jose ----------------------- Jose P. Ceron University of Murcia