From owner-chemistry@ccl.net Tue Aug 12 03:25:01 2008 From: "Mr Shabbir shabbir,nenu.edu.cn" To: CCL Subject: CCL:G: Crysallographic structure Vs optimized Message-Id: <-37545-080812032237-27933-phqL67u6Z5Jz/Q2lhyscVQ|server.ccl.net> X-Original-From: "Mr Shabbir" Date: Tue, 12 Aug 2008 03:22:33 -0400 Sent to CCL by: "Mr Shabbir" [shabbir~~nenu.edu.cn] > "Radoslaw Kaminski rkaminski.rk%%gmail.com" wrote: > > Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk() gmail.com] > ------=_Part_43288_28815050.1218203842967 > Content-Type: text/plain; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Hi, > > For fixing any value in Gaussian 03 it is also possible to write in the > command line Opt=Z-matrix and than after the block of variables you simply > put block of constants. For example for H2O molecule. > > # HF/STO-3G Opt=Z-matrix > > water > > 0 1 > H > O 1 d1 > H 2 d2 1 a2 > > d1 0.9 > d2 0.9 > > a2 104.5 > > In the case of above the d1 and d2 are variables and a2 is constant and it > won't be changes during the optimization process. Of course to use that > method you have to have your molecule written as z-matrix in appropriate > way. If you want to use the method mentioned by Hemant Kumar Srivastava you > need to use, as I remember (I hope correctly), the word POpt (partial > optymalization) instead of Opt. > > And now concerning your question. Remember that in crystal you have a lot of > intermolecular interactions. They can change a molecular structure a little > bit. The crystal structure is ALWAYS only the starting point in > calculations. The question is that IR and UV spectra were measured in > crystal or in solution? If, for example, in solution, the average structure > can be as calculated, it means planar, and that could be the reason why > experimental values fit to theoretical ones. I didn't see your molecule but > the possible reason could be also that you have some intramolecular > interactions which cannot be "caught" by B3LYP method with such small base > (6-31G*), you can also try different functionals or bigger basis sets (e.g. > Dunning ones). Remember also that more restrains and constrains you use in > calculations you will be farther from real minimum. Try and calculate the > frequencies in your partially optimized structure, you will probably find > some negative ones. If I may also comment that you applied symmetry. Why? If > the molecule is small enough and during the optimization it "catches" > reasonable geometry in my opinion you don't need to use symmetry restrains. > > I also hope that this comment help a little bit:) > > Best wishes > > Radek Kaminski > 1) Warsaw University of Technology, Department of Chemistry > 2) Warsaw University, Department of Chemistry, Division of Crystallography > > 2008/8/7 Hemant Srivastava hemantkrsri%gmail.com > > > > > Sent to CCL by: "Hemant Srivastava" [hemantkrsri+*+gmail.com] > > Dear Shabbir, > > > > For fixing diahedral angle you can write following in input file al last. > > D 1 2 3 4 F > > where 1 2 3 4 are atom numbers. > > > > For the other problem you have I think you should try different > > method/basis or solvent calculation. > > > > Hope it will help. > > > > Hemant Kumar Srivastava, > > The Hebrew University of Jerusalem > > =================================== > > > > > > On 8/6/08, Mr shabbir shabbir*_*nenu.edu.cn > > wrote: > > > > > > Sent to CCL by: "Mr shabbir" [shabbir__nenu.edu.cn] > > > Hello CCL users! > > > I am a in some confusion want to explain it. Please If some one have an > > idea let me know also. > > > I have taken a crystallographic structure and optimized it using > > Gaussian03 with C2 symmetry and b3lyp/6-31G* method. After optimization it > > gave me a round about planer structure. After this I have calculated its UV > > and IR spectra that is in good agreement with experimental values but the > > crystallographic structure has a dihedral angle 40 degree with side pyrrol > > rings which is not in my optimized structure. So can I say that my Gassphase > > optimized structure is reliable on the basis of calculated experimental > > values and start my futher calculations? Secondly I tried to freeze that > > dihedral angle using guessview but it could not freeze during optimization. > > How to freeze dihedral angle during optimization so that it will not change > > during calculations? > > > Mr.Shabbir > > > Northeast normal university Changchun > > > P.R.China > > > shabbir++nenu.edu.cn> > > > > > > ------=_Part_43288_28815050.1218203842967 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > >
Hi,

For fixing any value in Gaussian 03 it is also = > possible to write in the command line Opt=3DZ-matrix and than after the blo= > ck of variables you simply put block of constants. For example for H2O mole= > cule.
>
# HF/STO-3G Opt=3DZ-matrix

water

0 1
H
O 1 d1
H = > 2 d2 1 a2

d1 0.9
d2 0.9

a2 104.5

In the case of abo= > ve the d1 and d2 are variables and a2 is constant and it won't be chang= > es during the optimization process. Of course to use that method you have t= > o have your molecule written as z-matrix in appropriate way. If you want to= > use the method mentioned by=20 > Hemant Kumar Srivastava you need to use, as I remember (I hope correctly), = > the word POpt (partial optymalization) instead of Opt.

And now conce= > rning your question. Remember that in crystal you have a lot of intermolecu= > lar interactions. They can change a molecular structure a little bit. The c= > rystal structure is ALWAYS only the starting point in calculations. The que= > stion is that IR and UV spectra were measured in crystal or in solution? If= > , for example, in solution, the average structure can be as calculated, it = > means planar, and that could be the reason why experimental values fit to t= > heoretical ones. I didn't see your molecule but the possible reason cou= > ld be also that you have some intramolecular interactions which cannot be &= > quot;caught" by B3LYP method with such small base (6-31G*), you can al= > so try different functionals or bigger basis sets (e.g. Dunning ones). Reme= > mber also that more restrains and constrains you use in calculations you wi= > ll be farther from real minimum. Try and calculate the frequencies in your = > partially optimized structure, you will probably find some negative ones. I= > f I may also comment that you applied symmetry. Why? If the molecule is sma= > ll enough and during the optimization it "catches" reasonable geo= > metry in my opinion you don't need to use symmetry restrains.
>
I also hope that this comment help a little bit:)

Best wishes >
Radek Kaminski
1) Warsaw University of Technology, Department of Ch= > emistry
2) Warsaw University, Department of Chemistry, Division of Cryst= > allography
>
2008/8/7 Hemant Srivastava hemantkrsri% ef=3D"http://gmail.com">gmail.com < to:owner-chemistry]|[ccl.net">owner-chemistry]|[ccl.net>
kquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, 204, = > 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> >
> Sent to CCL by: "Hemant Srivastava" [hemantkrsri+*+ p://gmail.com" target=3D"_blank">gmail.com]
> Dear Shabbir,
>
> For fixing diahedral angle you can write following in input file al last. r> > D 1 2 3 4 F
> where 1 2 3 4 are atom numbers.
>
> For the other problem you have I think you should try different
> method/basis or solvent calculation.
>
> Hope it will help.
>
> Hemant Kumar Srivastava,
> The Hebrew University of Jerusalem
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
>
>
> On 8/6/08, Mr shabbir shabbir*_* lank">nenu.edu.cn <owner-chemistry\a/ et=3D"_blank">ccl.net> wrote:
> >
> >  Sent to CCL by: "Mr  shabbir" [ shabbir__nenu.edu.cn" target=3D"_blank">shabbir__nenu.edu.cn]
> >  Hello CCL users!
> >  I am a in some confusion want to explain it. Please If some one = > have an idea let me know also.
> >  I have taken a crystallographic structure and optimized it using= > Gaussian03 with C2 symmetry and b3lyp/6-31G* method. After optimization it= > gave me a round about planer structure. After this I have calculated its U= > V and IR spectra that is in good agreement with experimental values but the= > crystallographic structure has a dihedral angle 40 degree with side pyrrol= > rings which is not in my optimized structure. So can I say that my Gasspha= > se optimized structure is reliable on the basis of calculated experimental = > values and start my futher calculations? Secondly I tried to freeze that di= > hedral angle using guessview but it could not freeze during optimization. H= > ow to freeze dihedral angle during optimization so that it will not change = > during calculations?
> > >   Mr.Shabbir
> >  Northeast normal university Changchun
> >  P.R.China
> >  shabbir++nenu.e= > du.cn>
> >
> >
>
>
>
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> > ------=_Part_43288_28815050.1218203842967-- > > Thank you very much Radek Kaminski!!! I got the point.About symmetry I am calculating some NLO properties that are best explained by symmetry point groups.Secondly if I optimize a structure with Popt then either it need further optimization i.e. full optimization or this is ok if it has no imaginary freqency for further calculations.. one thing more the crystallographic structure I am comparing has no Hydrogen atoms(Didn't mention in CIF file) but my (in reality)is with Hydrogen atoms.IS it make sense to compare the strctural parameters of both structures? From owner-chemistry@ccl.net Tue Aug 12 07:36:01 2008 From: "Mudit Dixit dixitmuditk{=}gmail.com" To: CCL Subject: CCL: Current density maps /Ring current maps Message-Id: <-37546-080812073439-9524-NH8x1V7EVdyEWGFmzTqLiw-x-server.ccl.net> X-Original-From: "Mudit Dixit" Date: Tue, 12 Aug 2008 07:34:35 -0400 Sent to CCL by: "Mudit Dixit" [dixitmuditk ~~ gmail.com] Hi, Is there any code/software avilable by which CURRENT DENSITY MAPS AND RING CURRENT MAPS(folower at. al.) can be visualize .please give me the link Thanks in advance Mudit From owner-chemistry@ccl.net Tue Aug 12 09:30:00 2008 From: "errol lewars elewars]~[trentu.ca" To: CCL Subject: CCL: Ab initio on bridged rings Message-Id: <-37547-080811155515-18700-hH5AkmdZw1b344wN/CpgZQ .. server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Mon, 11 Aug 2008 15:55:04 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars*trentu.ca] 2008 August 11 Hello, I found your molecule to undergo fast, smooth optimization to a minimum (no imag freqs) at the B3LYP/6-31G* level. I expect it to behave as well at the MP2/6-31G* and Hartree-Fock levels. Of course, because of conformational mobility in the sidechain, there is no guarantee that the structure obtained directly from your PM3 input geometry is the global minimum. It is an "ordinary" molecule, a simple acetyl-substituted bicyclo[2.2.1]heptene; I surmise that GAMESS (which I didn't use) may have some keyword which you omitted for this routine job, maybe connected with the choice of the initial hessian. E Lewars ---- Simon Halstead shalstead(a)hit.edu.cn wrote: >Sent to CCL by: Simon Halstead [shalstead:hit.edu.cn] > >Dear all, > >Thanks for the replies. >First of all, I did perform an initial calculation on the structures at pm3 level. The calculations were quick and located the stationary point. >Here are the coordinates for one of the structures: > >22 > > C 0.3278408383 0.2556632257 -0.6958480605 > C -0.6749330239 -0.8804489119 -0.6637892896 > C -1.9925684835 -0.1640159207 -0.9990405167 > C -1.7766055437 0.8451058680 0.2241238684 > C -0.4411950377 1.4743937219 -0.1151303166 > C -1.5534544981 -0.1580831322 1.3412477527 > C -0.8667997706 -1.1855423421 0.8239710266 > C 1.7051382469 -0.0777886638 -0.1199445501 > C 2.6193671392 1.0431733002 0.3616649580 > O 2.0929414634 -1.2296044956 -0.1029624608 > H -2.8775370468 -0.7968676192 -0.8864627204 > H -1.9667233161 0.3565767738 -1.9434479163 > H -1.7811465980 0.0168100327 2.3851269590 > H -0.4303225256 -2.0227098365 1.3505314534 > H -2.6065279205 1.5190592093 0.3872605483 > H -0.4083901218 -1.7381098498 -1.2646540978 > H -0.5730139012 2.2617625045 -0.8428063319 > H 0.0092293900 1.8939641578 0.7693408676 > H 0.5599560611 0.4970449650 -1.7524902275 > H 3.5406839415 0.6093501882 0.7475333961 > H 2.8549606891 1.7285215964 -0.4508702454 > H 2.1443540827 1.6275360285 1.1469846166 > >Thanks again for your help, > >Simon Halstead > > > > >----- Original Message ---- > > >>From: errol lewars elewars+*+trentu.ca >> >> >To: "Halstead, Simon " >Sent: Wednesday, August 6, 2008 4:25:25 AM >Subject: CCL: Ab initio on bridged rings > > >Sent to CCL by: errol lewars [elewars||trentu.ca] > >2008 August 05 > >Could you give us the structure (cartesians) of one (preferably the >smallest) of your troublesome conmpounds)? > >E. Lewars >============= > > >Simon Halstead shalstead . hit.edu.cn wrote: > > > >>Sent to CCL by: "Simon Halstead" [shalstead:hit.edu.cn] >> >>Dear all, >> >>I am trying to optimize some bridged (1-4) cyclohexane rings. I initially optimized them using sempiempirical methods. These calculations converged very rapidly. However, I then tried to optimize the resulting structures at a higher level of theory. These high level calculations have failed to converge, despite being run for a large number of steps. I have tried HF, MP2 and B3LYP with a variety of basis sets but nothing appears to converge. Visualizing the outputs of the failed calculations shows no problems with the structure. >>Does anyone have any experience with structures like this or can anyone give me a suggestion of how best to optimize bridged rings? >>I am using GAMESS if this makes any differnce. >> >>Thanks for your help, >> >>Simon Halsteadhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > > From owner-chemistry@ccl.net Tue Aug 12 11:42:01 2008 From: "Matthew J Potter scu98rkr!=!gmail.com" To: CCL Subject: CCL: Hey Guys, Computational Chemistry + Outdoors Message-Id: <-37548-080812104908-27768-E/b07Yl8Tn7uCicf8E4HBQ~!~server.ccl.net> X-Original-From: "Matthew J Potter" Date: Tue, 12 Aug 2008 10:49:04 -0400 Sent to CCL by: "Matthew J Potter" [scu98rkr|,|gmail.com] Hey Guys, Im a Computational Chemist Im coming to the final year or so of my postdoc. Sometimes I get a bit depressed of being in front of a computer all the time, I was wondering if any one new of any jobs where I could combine my skills with a job which involves being outside some of the time. Im a reasonably fit person Mountain Biking, running, football 3 times a week, etc... So I'd be good for pyhiscal labour, I find this is solely lacking in my current job when ever we have computers to move arround or some one needs help moving their lab equipment I'm always happy to help to give me something different to do. Does any one have ideas ? Or just a computational chemistry job that doesnt involve being completely sedtanary from 9 till lunch and again from lunch till leaving. Matt From owner-chemistry@ccl.net Tue Aug 12 12:17:01 2008 From: "Ramachandran Chelat rcchelat|*|rediffmail.com" To: CCL Subject: CCL: FCI/cc-pvQZ optimization Message-Id: <-37549-080812114255-1655-oBfYFyiLMIutNRBlFp2Kjw(0)server.ccl.net> X-Original-From: "Ramachandran Chelat" Date: Tue, 12 Aug 2008 11:42:51 -0400 Sent to CCL by: "Ramachandran Chelat" [rcchelat*rediffmail.com] Dear Friends, I did some FCI/cc-pvQZ calcualtions for H2+ system using Molpro program. I calculated the energy for various distances of H atoms with a step size of 0.1 atomic units. The Potential energy profile showed a minimum at around 2.074 atomic units. However, I couldn't optimize the geometry at this level to get the optimized structure and energy. I used the following input file ***example-FCI memory,50,m geometry={H; H1,H,r1 } r1=2.075 basis=cc-pvQz !define basis {uhf wf,charge=1,spin=1 } fci optg The end of the output file is given below Optimization point 1 Variable Last Current Next Gradient Hessian E(FCI) / Hartree .00000000 -.60223115 .00000000 R1 / BOHR .00000000 2.07500000 1.88217771 .00724373 .03756687 Convergence: .00000000 (line search) .19282229 .00724373 (total) Optimization point 2 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -.60223115 -.65775636 .00000000 R1 / BOHR 2.07500000 1.88217771 1.87699499 .00018960 .03658357 Convergence: .00000000 (line search) .00518273 .00018960 (total) Optimization point 3 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -.65775636 -.65958350 .00000000 R1 / BOHR 1.88217771 1.87699499 1.87923922 -.00014481 .06452386 Convergence: .00000000 (line search) .00224424 .00014481 (total) Optimization point 4 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -.65958350 -.65878958 .00000000 R1 / BOHR 1.87699499 1.87923922 1.87922149 .00000115 .06503776 Convergence: .00000000 (line search) .00001773 .00000115 (total) END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 10.4 SEC ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS 1 -.60223115 -.65775636 -.05552521 .00724373 .00724373 .00724373 .19282229 .19282229 .19282229 2 -.65775636 -.65958350 -.00182714 .00018960 .00018960 .00018960 .00518273 .00518273 .00518273 3 -.65958350 -.65878958 .00079392 .00014481 .00014481 .00014481 .00224424 .00224424 .00224424 4 -.65878958 -.65879584 -.00000626 .00000115 .00000115 .00000115 .00001773 .00001773 .00001773 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 2.67 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS OPER 2 3 .30 700 1000 2200 GEOM BASIS UHF PROGRAMS * TOTAL FCI FCI UHF INT CPU TIMES * 12.44 1.80 1.61 0.02 0.28 REAL TIME * 13.05 SEC DISK USED * 16.22 MB SF USED * .01 MB ********************************************************************************************************************************** FCI UHF-SCF -.60223115 -.60223115 ********************************************************************************************************************************** Variable memory released It seems to me that it is not converged. How can I get the optimized structure and the energy? Thanks in advance, Ramachandran From owner-chemistry@ccl.net Tue Aug 12 13:58:01 2008 From: "Oscar U Ojeda oscar.ojeda(_)chemail.tamu.edu" To: CCL Subject: CCL:G: Stress from DFT Message-Id: <-37550-080812121301-15514-CHX/7O48sygNDgN7PGo5Bg]^[server.ccl.net> X-Original-From: "Oscar U Ojeda" Date: Tue, 12 Aug 2008 12:12:57 -0400 Sent to CCL by: "Oscar U Ojeda" [oscar.ojeda*|*chemail.tamu.edu] Hi I would like to inquire if anybody knows how to properly calculate stresses in periodic boundary condition ab-initio codes; I have found that most planewave codes do this rather easily, while Gaussian-type-orbital codes never report the total stress in a calculation. Any kind pointer to a particularly digestible reference is highly appreciated. Best Oscar Ojeda From owner-chemistry@ccl.net Tue Aug 12 14:32:01 2008 From: "Radoslaw Kaminski rkaminski.rk**gmail.com" To: CCL Subject: CCL: Crysallographic structure Vs optimized Message-Id: <-37551-080812140751-14728-Ya8I1KpVq+ax4p+Tvnts9g_+_server.ccl.net> X-Original-From: Radoslaw Kaminski Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-2; format=flowed Date: Tue, 12 Aug 2008 19:06:47 +0200 MIME-Version: 1.0 Sent to CCL by: Radoslaw Kaminski [rkaminski.rk,gmail.com] Dear Shabbir, The question is it make sense to compare structural parameters of theoretical structure and experimental one is very difficult to answer. Every case is a little bit different and I didn't see your particular data:) But of course I can assume something and give you some tips (but remember, it will be only my opinion). In crystal structure determined by X-ray diffraction you see the total electron density. You have to remember that the scattering factor of hydrogen in very small and very fast go to zero in increasing the resolution, so even at high-resolution measurements you can't fully "see" the hydrogens, and usually to refinement are taken some assumed bond lengths (of C-H and other bonds), sometimes determined from neutron diffraction. But sometimes data set is not good enough for hydrogen residual density to be visible. In such case in some crystal structures hydrogen are not present. We know that they have to there but experimentally we don't "see" them at all. But some heavier atoms like carbon or oxygen are of course visible and their positions can be easily determined. Not putting hydrogens in structure improve a model but, probably, in many cases is only few % of R-factor less. Therefore in my opinion it makes sense to compare geometrical parameters of X-ray and calculated structure. If crystal structure is good enough (for example R-factor is less than 5% and R(int) is quite low and so on...) and calculation results are reasonable. You can for example see the influence of intermolecular interactions on the molecular geometry. I hope this helped a little bit. All the best Radek Kaminski 1) Warsaw University of Technology, Department of Chemistry 2) Warsaw University, Department of Chemistry, Division of Crystallography > Thank you very much Radek Kaminski!!! > I got the point.About symmetry I am calculating some NLO properties that are best explained by symmetry point groups.Secondly if I optimize a structure with Popt then either it need further optimization i.e. full optimization or this is ok if it has no imaginary freqency for further calculations.. > one thing more the crystallographic structure I am comparing has no Hydrogen atoms(Didn't mention in CIF file) but my (in reality)is with Hydrogen atoms.IS it make sense to compare the strctural parameters of both structures? From owner-chemistry@ccl.net Tue Aug 12 15:12:00 2008 From: "Kirk Peterson kipeters++wsu.edu" To: CCL Subject: CCL: FCI/cc-pvQZ optimization Message-Id: <-37552-080812144730-9722-zCDan1xZbpqy/AMomwo+pA ~ server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Tue, 12 Aug 2008 11:05:00 -0700 Mime-Version: 1.0 (Apple Message framework v926) Sent to CCL by: Kirk Peterson [kipeters]*[wsu.edu] Dear Ramachandran, H2+ only has 1 electron so doing a FCI is meaningless since there is no electron correlation in this system. A UHF or ROHF calculation is the exact solution with this basis set (within the non-relativistic BO approximation, etc., etc.). I note in passing that using the most recent version of Molpro (v2008.1), optimizing on the FCI energy (which as noted is identical to the UHF energy) yields a reasonable minimum of 1.9976 bohr with an energy of -0.60252 Eh. -Kirk On Aug 12, 2008, at 8:42 AM, Ramachandran Chelat rcchelat|*| rediffmail.com wrote: > > Sent to CCL by: "Ramachandran Chelat" [rcchelat*rediffmail.com] > Dear Friends, > I did some FCI/cc-pvQZ calcualtions for H2+ system using Molpro > program. > I calculated the energy for various distances of H atoms with a step > size of 0.1 atomic units. The Potential energy profile showed a > minimum at around 2.074 atomic units. However, I couldn't optimize > the geometry at this level to get the optimized structure and energy. > I used the following input file > > ***example-FCI > memory,50,m > geometry={H; > H1,H,r1 > } > r1=2.075 > basis=cc-pvQz > > !define basis > {uhf > wf,charge=1,spin=1 > } > fci > optg > > > The end of the output file is given below > Optimization point 1 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree .00000000 -.60223115 .00000000 > R1 / BOHR .00000000 2.07500000 > 1.88217771 .00724373 .03756687 > Convergence: .00000000 (line search) . > 19282229 .00724373 (total) > > Optimization point 2 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -.60223115 -.65775636 .00000000 > R1 / BOHR 2.07500000 1.88217771 > 1.87699499 .00018960 .03658357 > Convergence: .00000000 (line search) . > 00518273 .00018960 (total) > > Optimization point 3 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -.65775636 -.65958350 .00000000 > R1 / BOHR 1.88217771 1.87699499 > 1.87923922 -.00014481 .06452386 > Convergence: .00000000 (line search) . > 00224424 .00014481 (total) > > Optimization point 4 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -.65958350 -.65878958 .00000000 > R1 / BOHR 1.87699499 1.87923922 > 1.87922149 .00000115 .06503776 > Convergence: .00000000 (line search) . > 00001773 .00000115 (total) > > END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 10.4 SEC > > ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX > GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS > 1 -.60223115 -.65775636 -.05552521 .00724373 . > 00724373 .00724373 .19282229 .19282229 .19282229 > 2 -.65775636 -.65958350 -.00182714 .00018960 . > 00018960 .00018960 .00518273 .00518273 .00518273 > 3 -.65958350 -.65878958 .00079392 .00014481 . > 00014481 .00014481 .00224424 .00224424 .00224424 > 4 -.65878958 -.65879584 -.00000626 .00000115 . > 00000115 .00000115 .00001773 .00001773 .00001773 > > Geometry written to block 1 of record 700 > > > > ********************************************************************************************************************************** > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES > 1 18 2.67 500 610 700 > 900 950 970 1000 1100 1400 1410 > VAR BASINP GEOM > SYMINP ZMAT AOBASIS BASIS S T V > 1200 1210 1080 > 1600 129 960 1650 1700 > H0 H01 AOSYM > SMH P2S ABASIS MOLCAS OPER > > 2 3 .30 700 1000 2200 > GEOM BASIS UHF > > PROGRAMS * TOTAL FCI FCI UHF INT > CPU TIMES * 12.44 1.80 1.61 0.02 0.28 > REAL TIME * 13.05 SEC > DISK USED * 16.22 MB > SF USED * .01 MB > ********************************************************************************************************************************** > > FCI UHF-SCF > -.60223115 -.60223115 > ********************************************************************************************************************************** > Variable memory released > > > It seems to me that it is not converged. How can I get the > optimized structure and the energy? > > Thanks in advance, > Ramachandran > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > From owner-chemistry@ccl.net Tue Aug 12 15:43:01 2008 From: "Begemann, John begemann]^[tripos.com" To: CCL Subject: CCL: Announcing the Tripos Science Summit October 9 & 10, 2008 Message-Id: <-37553-080812134551-8996-gpEMuLLI/o6P/wMdxDY/qw|*|server.ccl.net> X-Original-From: "Begemann, John" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C8FC9E.D131FA12" Date: Tue, 12 Aug 2008 12:14:01 -0500 MIME-Version: 1.0 Sent to CCL by: "Begemann, John" [begemann*o*tripos.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C8FC9E.D131FA12 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Tripos Science Summit 2008 Analyze, Optimize, Socialize =20 Plan now to attend the Tripos Science Summit October 9 & 10, 2008 in Philadelphia. =20 The meeting will cover a broad series of topics with the goal of bringing together scientists and users of Tripos software tools from all areas of computational and medicinal chemistry, allowing you to Analyze, Optimize and Socialize with the Tripos User Community and your colleagues in the industry.=20 =20 Click here for a preliminary agenda for this event =20 =20 =20 Register today to interact with your peers, share innovative research strategies and discuss the complexities of today's drug discovery environment. There is no registration fee for this event. =20 Call for Abstracts - Deadline August 29, 2008 We invite you to share your experiences and accomplishments with the Tripos User Community. If you are interested in presenting a talk please email us with your topic and a brief abstract (50-75 words) describing your proposed talk. The deadline for abstracts is August 29, 2008. =20 Meeting Venue The Union League of Philadelphia =20 140 South Broad Street Philadelphia PA 19102 215-563-2500 =20 Accommodations Park Hyatt Philadelphia =20 200 S Broad Street Philadelphia PA 19102 Reservations: 800-778-7477=20 =20 Discounted Room Rate: $235/night single occupancy Discounted Room Rate Cut-off Date: September 16, 2008 by 10:00 am Eastern Standard time =20 Reservations: Call the hotel directly to reserve your sleeping accommodations. Identify yourself as an attendee at the Tripos International meeting to receive the discounted room rate. Note: Reservations made after the cut-off date or after the group room block has been filled (whichever comes first) will be accepted on a space-and-rate-availability basis. Rooms are limited, so please book early. =20 =20 John H. Begemann Vice President, Discovery Software Discovery Informatics Tripos International 1699 S. Hanley Rd St. Louis, MO 63144 USA =20 ------_=_NextPart_001_01C8FC9E.D131FA12 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Tripos Science Summit = 2008

Analyze, Optimize, = Socialize

 

Plan now = to attend the Tripos Science Summit October 9 & 10, 2008 in Philadelphia.=

 

The meeting will cover a = broad series of topics with the goal of bringing together scientists and users = of Tripos software tools from all areas of computational and medicinal chemistry, allowing you to Analyze, Optimize and Socialize with the Tripos User = Community and your colleagues in the industry.

 

Click here for a preliminary agenda for this = event

 

 

Register = today to interact with your peers, share innovative research strategies and = discuss the complexities of today's drug discovery environment. There is no registration fee for this event.

 

Call for Abstracts – Deadline August 29, = 2008

We invite you to share your experiences and = accomplishments with the Tripos User Community.  If you are interested in = presenting a talk please email us with your = topic and a brief abstract (50-75 words) describing your proposed = talk.  The deadline for abstracts is August 29, 2008.

 

Meeting = Venue

The Union League of = Philadelphia
140 South Broad = Street

Philadelphia = PA 19102

215-563-2500

 

Accommodations

Park Hyatt Philadelphia

200 S Broad = Street

Philadelphia PA 19102=

Reservati= ons:  800-778-7477

&nbs= p;

Discounte= d Room Rate: $235/night single = occupancy
Discounted Room Rate Cut-off Date: September 16, 2008 by = 10:00 am Eastern Standard time

 

Reservations:  Call = the hotel directly to reserve your sleeping accommodations.  Identify = yourself as an attendee at the Tripos International meeting to receive the discounted = room rate.

Note:  Reservations = made after the cut-off date or after the group room block has been filled = (whichever comes first) will be accepted on a space-and-rate-availability basis. Rooms = are limited, so please book = early.           &= nbsp;  

 

John H. Begemann

Vice = President, Discovery Software

Discovery = Informatics

Tripos = International

1699 S. Hanley Rd

St. Louis, MO 63144

USA=






 

------_=_NextPart_001_01C8FC9E.D131FA12-- From owner-chemistry@ccl.net Tue Aug 12 17:03:00 2008 From: "Cory Pye cpye,crux.smu.ca" To: CCL Subject: CCL:G: Hey Guys, Computational Chemistry + Outdoors Message-Id: <-37554-080812155920-29728-om6U+3TMoL0jyI7yPy4jfg-,-server.ccl.net> X-Original-From: Cory Pye Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Tue, 12 Aug 2008 15:27:27 -0300 (ADT) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye%a%crux.smu.ca] Hello Matthew, With all the talk of using GPUs, one could port Gaussian 03 or similar program to the Nintendo Wii. I could see skiing down a potential energy following the gradient extremal or intrinsic reaction coordinate might be fun, along with throwing the atom along the correct trajectory for a successful reaction on a curved PES. Of course for some sports you could take your laptop with you and do your work during "benchwarming" :-). For "American" football, field-goal kickers could getsome work in, but probably not starting quarterbacks. I wouldn't advise water polo, though. It sounds like part-time consulting + semi-professional athlete might work, or academia (with its somewhat flexible hours). -Cory On Tue, 12 Aug 2008, Matthew J Potter scu98rkr!=!gmail.com wrote: > > Sent to CCL by: "Matthew J Potter" [scu98rkr|,|gmail.com] > Hey Guys, > > Im a Computational Chemist Im coming to the final year or so of my postdoc. > > Sometimes I get a bit depressed of being in front of a computer all the time, I was wondering if any one new of any jobs where I could combine my skills with a job which involves being outside some of the time. > > Im a reasonably fit person Mountain Biking, running, football 3 times a week, etc... > > So I'd be good for pyhiscal labour, I find this is solely lacking in my current job when ever we have computers to move arround or some one needs help moving their lab equipment I'm always happy to help to give me something different to do. > > Does any one have ideas ? > > Or just a computational chemistry job that doesnt involve being completely sedtanary from 9 till lunch and again from lunch till leaving. > > Matt> > ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye(!)crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans)