From owner-chemistry@ccl.net Wed Aug 13 08:46:01 2008 From: "Deepak Asthana deepakasthana82-x-gmail.com" To: CCL Subject: CCL: guidance for gauss 03 Message-Id: <-37555-080813032909-24308-oDhtiHHFVFS5E4ehgFog5Q_+_server.ccl.net> X-Original-From: "Deepak Asthana" Date: Wed, 13 Aug 2008 03:29:05 -0400 Sent to CCL by: "Deepak Asthana" [deepakasthana82-$-gmail.com] I want to do a frequency dependent hyperpolarizability calculation usin guass 03. Whenever i am trying there is a syntax error messege. I am following the gauss 03 manual and i have successfully done the hyperpolarizability calculations(DFT,HF)for static frequency but i am not able to do frequency dependent hyperpolarizability calculation. The keywords i am using are: Polar CPHF=RdFreq(w=0.024) I want first hyperpolarizability at 1907 nm wavelength. Please suggest me the correct way to do so. I shall be highly obilised. Thanks Deepak Asthana Ph.D.(Chem.) student JNU, New Delhi, India From owner-chemistry@ccl.net Wed Aug 13 09:21:00 2008 From: "mahreen arooj mahreenarooj786(0)hotmail.com" To: CCL Subject: CCL: technical problem Message-Id: <-37556-080813045801-1550-WP29zbg7pUH/vTYl1lkD1g%x%server.ccl.net> X-Original-From: "mahreen arooj" Date: Wed, 13 Aug 2008 04:57:57 -0400 Sent to CCL by: "mahreen arooj" [mahreenarooj786|-|hotmail.com] I am trying to do a job with NBO analysis i have used the following combination of basis set #b3lyp/gen opt=Z-matrix scf=direct pop=nbo Pd 0 LanL2DZ **** c, p, h, cl, s 0 6-31g(d) **** and following error occurred. Subroutine NAOANL could not find a S-type core orbital on atom Pd 1. ICORE : 4 3 1 0 M : 4 LA : 1 Error Kindly guide me how to get rid of this error. Waiting anxiously for ur positive response, From owner-chemistry@ccl.net Wed Aug 13 09:56:00 2008 From: "Justin Finnerty justin.finnerty-x-uni-oldenburg.de" To: CCL Subject: CCL: Crysallographic structure Vs optimized Message-Id: <-37557-080813084906-20741-mdSF9abtDXjKO2AwyqcpEQ(-)server.ccl.net> X-Original-From: Justin Finnerty Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 13 Aug 2008 14:08:49 +0200 Mime-Version: 1.0 Sent to CCL by: Justin Finnerty [justin.finnerty#uni-oldenburg.de] Crystal v Calc. One issue to be aware of is that the X-ray structure shows a time averaged structure. For example triphenylene is seen as planar at room temperature by X-ray, however this is the time-average of two twisted conformers. When the X-ray is taken at low temperature the two conformers can no-longer interconvert and you can detect the two structures. This is not usually a problem and is generally detected because the X-ray structure is calculated/predicted as close to a transition state between two conformers. Cheers Justin -- Dr Justin Finnerty Rm W3-1-165 Ph 49 (441) 798 3726 Carl von Ossietzky Universität Oldenburg From owner-chemistry@ccl.net Wed Aug 13 10:31:01 2008 From: "Mark Zottola mzottola^^gmail.com" To: CCL Subject: CCL: Transition State question Message-Id: <-37558-080813095400-1395-N35B8OrhimRn0HSdvZG5fw-,-server.ccl.net> X-Original-From: "Mark Zottola" Content-Type: multipart/alternative; boundary="----=_Part_20967_26744785.1218632209782" Date: Wed, 13 Aug 2008 08:56:49 -0400 MIME-Version: 1.0 Sent to CCL by: "Mark Zottola" [mzottola%gmail.com] ------=_Part_20967_26744785.1218632209782 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline In examining a potential energy surface of a species of interest, I have come across something unique to my experience. I have, apparently, run across a system which an intermediate connects to a transition state via *another* transition state. The IRC calculations validate this connection. The second transition state connects two other species. In other words A ----> B (TS_1) -----> C (TS_2) ; D ----> C (TS_2) -----> F The second TS (TS_2) is a first order saddle point. Has anyone run across this before? Or am I missing something fundamental in these calculations? I have come across a Schlegel reference where a transition state connects three different species. Yet this communication was for an open-shell system. Thanks for any helpful comments, references, etc. Mark ------=_Part_20967_26744785.1218632209782 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
In examining a potential energy surface of a species of interest, I have come across something unique to my experience.  I have, apparently, run across a system which an intermediate connects to a transition state via *another* transition state.  The IRC calculations validate this connection.  The second transition state connects two other species.  In other words
 
A ---->   B (TS_1) -----> C (TS_2) ;
 
D ----> C (TS_2) -----> F
 
The second TS (TS_2)  is a first order saddle point.  Has anyone run across this before?  Or am I missing something fundamental in these calculations?  I have come across a Schlegel reference where a transition state connects three different species.  Yet this communication was for an open-shell system.   
 
Thanks for any helpful comments, references, etc.
 
 
Mark
------=_Part_20967_26744785.1218632209782-- From owner-chemistry@ccl.net Wed Aug 13 11:06:00 2008 From: "Ramachandran Chelat rcchelat*|*rediffmail.com" To: CCL Subject: CCL: FCI/cc-pvQZ optimization Message-Id: <-37559-080813095456-2526-ePFBa1PPFjdrDf5ZEy1/lA=-=server.ccl.net> X-Original-From: "Ramachandran Chelat" Date: Wed, 13 Aug 2008 09:54:53 -0400 Sent to CCL by: "Ramachandran Chelat" [rcchelat[A]rediffmail.com] Dear friends, Thanks to Prof. Peterson for his reply for my earlier posting. About H2+ I agree that FCI calculation for 1 electron H2+ is meaningless. But the same problem happens for all other optimizations. For example, below is the scaning results for HeH+ system at FCI/cc-pvQZ level using molpro. As you see, the scan results shows a minimum at 1.4634 au. But when I optimize the geometry from two different distances (1.69 & 1.46) , it gives the energy of those two distances as the optimized geometry. > From the out file it is clear that optimization steps initiated properly. However, it prints the initial energy as the optimized results. It seems that the convergence is not achieved although it prints the energy in the last. I am not getting the optimized structure either in the .log file or in .out file I am using the Molpro Version 2006.1 I have attached the input and output files for your kind information ! $Revision: 2006.0 $ ***,HeH+intermediate-example-FCI memory,50,m geometry={He; H1,He,r1(i) } distances=[0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.3885,1.4,1.4632,1.4634,1.5,1.6,1.7,1.8 ,1.9,1.931059,2.0,2.1,2.2,2.3,2.4,2.5,2.6,2.7,2.8,2.9,3.0,3.2,3.4,3.6,3.8,4.0,4.5,5 .0,6.0,7.0,8.0,9.0,10.0,20.0] i=0 !initialize a counter do ir1=1,#distances !loop over distances for O-H1 i=i+1 !increment counter r1(i)=distances(ir1) !save r1 for this geometry basis=cc-pvQz !define basis {HF wf,charge=1,spin=0 } fci; efci(i)=energy !save scf energy for this geometr enddo {table,r1,efci !produce a table with results head, r1,FCI !modify column headers for table save,HeHplus.tab !save the table in file HeHplus.tab title,Results for HeHplus, basis $basis !title for table } .600000 -2.35001369 .700000 -2.59653051 .800000 -2.74877774 .900000 -2.84392314 1.000000 -2.90323595 1.100000 -2.93950114 1.200000 -2.96070893 1.300000 -2.97200449 1.388500 -2.97647841 1.400000 -2.97677518 1.463200 -2.97748524 1.463400 -2.97748528 1.500000 -2.97728912 1.600000 -2.97508201 1.700000 -2.97119995 1.800000 -2.96635764 1.900000 -2.96104361 1.931059 -2.95935255 2.000000 -2.95559048 2.100000 -2.95022178 2.200000 -2.94508373 2.300000 -2.94026719 2.400000 -2.93582336 2.500000 -2.93177518 2.600000 -2.92812571 2.700000 -2.92486424 2.800000 -2.92197097 2.900000 -2.91942031 3.000000 -2.91718352 3.200000 -2.91353120 3.400000 -2.91077953 3.600000 -2.90871995 3.800000 -2.90718198 4.000000 -2.90603421 4.500000 -2.90428686 5.000000 -2.90345146 6.000000 -2.90282074 7.000000 -2.90261298 8.000000 -2.90252412 9.000000 -2.90248010 10.000000 -2.90245590 20.000000 -2.90241368 But when I optimize the geometry from two different distances, it gives the energy of those two distances as the optimized geometry. > From the out file it is clear that optimization steps initiated properly. However, it prints the initial energy as the optimized results. It also seems that the convergence is not achieved although it prints the energy in the last. I am not getting the optimized structure either in the .log file or in .out file I am using the Molpro Version 2006.1 input file: ***,HeH+ example-FCI memory,150,m geometry={He; H1,He,r1 } r1=1.46 basis=cc-pvQz !define basis {hf wf,charge=1,spin=0 } fci optg ========================================================================= part of the out put file for the distance 1.46 atomic unit ======================================================================== Optimization point 1 Variable Last Current Next Gradient Hessian E(FCI) / Hartree .00000000 -2.97748298 .00000000 R1 / BOHR .00000000 1.46000000 1.45610632 .00128627 .33034831 Convergence: .00000000 (line search) .00389368 .00128627 (total) Optimization point 2 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -2.97748298 -2.98028234 .00000000 R1 / BOHR 1.46000000 1.45610632 1.45440416 .00039126 .22986190 Convergence: .00000000 (line search) .00170216 .00039126 (total) Optimization point 3 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -2.98028234 -2.98185605 .00000000 R1 / BOHR 1.45610632 1.45440416 1.45443278 -.00000669 .23379242 Convergence: .00000000 (line search) .00002862 .00000669 (total) END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 11.8 SEC ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS 1 -2.97748298 -2.98028234 -.00279936 .00128627 .00128627 .00128627 .00389368 .00389368 .00389368 2 -2.98028234 -2.98185605 -.00157371 .00039126 .00039126 .00039126 .00170216 .00170216 .00170216 3 -2.98185605 -2.98182783 .00002822 .00000669 .00000669 .00000669 .00002862 .00002862 .00002862 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 2.68 500 610 700 900 950 970 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 .29 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL FCI FCI HF INT CPU TIMES * 14.29 2.47 1.88 0.04 0.46 REAL TIME * 14.70 SEC DISK USED * 17.01 MB SF USED * .20 MB ********************************************************************************************************************************** FCI HF-SCF -2.97748298 -2.93287638 ========================================================================================================== part of the out put file for the distance 1.69 atomic unit ========================================================================================================= Quadratic Steepest Descent - Minimum Search Optimization point 1 Variable Last Current Next Gradient Hessian E(FCI) / Hartree .00000000 -2.97164111 .00000000 R1 / BOHR .00000000 1.69000000 1.41635627 .04380375 .16007582 Convergence: .00000000 (line search) .27364373 .04380375 (total) Optimization point 2 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -2.97164111 -15.26931437 .00000000 R1 / BOHR 1.69000000 1.41635627 1.38167732 .00492688 .14207111 Convergence: .00000000 (line search) .03467895 .00492688 (total) Optimization point 3 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -15.26931437 -19.86401961 .00000000 R1 / BOHR 1.41635627 1.38167732 1.40206356 -.00702739 .34471252 Convergence: .00000000 (line search) .02038624 .00702739 (total) Optimization point 4 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -19.86401961 -17.09342828 .00000000 R1 / BOHR 1.38167732 1.40206356 1.40128096 .00028054 .35847378 Convergence: .00000000 (line search) .00078260 .00028054 (total) Optimization point 5 Variable Last Current Next Gradient Hessian E(FCI) / Hartree -17.09342828 -17.19613572 .00000000 R1 / BOHR 1.40206356 1.40128096 1.40123645 .00001510 .33918500 Convergence: .00000000 (line search) .00004450 .00001510 (total) END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 20.8 SEC ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRM S 1 -2.97164111 -15.26931437 -12.29767326 .04380375 .04380375 .04380375 .27364373 .27364373 .273643 73 2 -15.26931437 -19.86401961 -4.59470524 .00492688 .00492688 .00492688 .03467895 .03467895 .03467895 3 -19.86401961 -17.09342828 2.77059132 .00702739 .00702739 .00702739 .02038624 .02038624 .02038624 4 -17.09342828 -17.19613572 -.10270743 .00028054 .00028054 .00028054 .00078260 .00078260 .00078260 5 -17.19613572 -17.20198531 -.00584959 .00001510 .00001510 .00001510 .00004450 .00004450 .00004450 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 2.68 500 610 700 900 950 970 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 .29 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL FCI FCI HF INT CPU TIMES * 23.51 2.65 1.89 0.05 0.60 REAL TIME * 25.10 SEC DISK USED * 17.03 MB SF USED * .54 MB ********************************************************************************************************************************** FCI HF-SCF -2.97164111 -2.92672974 ********************************************************************************************************************************** Variable memory released From owner-chemistry@ccl.net Wed Aug 13 11:44:01 2008 From: "Rajarshi Guha rguha_-_indiana.edu" To: CCL Subject: CCL: Hey Guys, Computational Chemistry + Outdoors Message-Id: <-37560-080813085449-23622-rp07L/TcICkK9EsQlZlfRQ,+,server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Wed, 13 Aug 2008 08:54:27 -0400 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Rajarshi Guha [rguha-*-indiana.edu] -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Aug 12, 2008, at 10:49 AM, 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 ? You could combine comp chem with environmental research - maybe modeling leaching processes etc. That way you could get outside to make measurements and get data and come back in and model them. - ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- Build a system that even a fool can use and only a fool will want to use it. -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkii2YQACgkQZqGSLFHnnoRYNACgtxWFpzDFkb5tc+OfX+6GoePF n0EAoLwpSnhw6GiTHZHzEsG+MnPsLyfg =v2/t -----END PGP SIGNATURE----- From owner-chemistry@ccl.net Wed Aug 13 12:16:00 2008 From: "Justin Finnerty justin.finnerty!^!uni-oldenburg.de" To: CCL Subject: CCL: Transition State question Message-Id: <-37561-080813112458-13132-SE5vIe2fZTIwunGaKuFXgA[*]server.ccl.net> X-Original-From: Justin Finnerty Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 13 Aug 2008 17:24:36 +0200 Mime-Version: 1.0 Sent to CCL by: Justin Finnerty [justin.finnerty%%uni-oldenburg.de] On Wed, 2008-08-13 at 08:56 -0400, Mark Zottola mzottola^^gmail.com wrote: > In examining a potential energy surface of a species of interest, I > have come across something unique to my experience. I have, > apparently, run across a system which an intermediate connects to a > transition state via *another* transition state. The IRC calculations > validate this connection. The second transition state connects two > other species. In other words > > A ----> B (TS_1) -----> C (TS_2) ; > > D ----> C (TS_2) -----> F This is unusual but not exceptional. For example I have studied an amine migration from an amide where the amine first rotated to the "hindered amine rotation" TS then proceeds to the migration. Such cases are called "valley-ridge inflections" points. The reference to this work which contains other reference is: Finnerty, Wentrup. J Organic Chem, 2004 (69) 1909-1918 > > The second TS (TS_2) is a first order saddle point. Has anyone run > across this before? Or am I missing something fundamental in these > calculations? I have come across a Schlegel reference where a > transition state connects three different species. Yet this > communication was for an open-shell system. > > Thanks for any helpful comments, references, etc. > > > Mark -- Dr Justin Finnerty Rm W3-1-165 Ph 49 (441) 798 3726 Carl von Ossietzky Universität Oldenburg From owner-chemistry@ccl.net Wed Aug 13 12:53:00 2008 From: "Kirk Peterson kipeters . wsu.edu" To: CCL Subject: CCL: FCI/cc-pvQZ optimization Message-Id: <-37562-080813121902-17565-v6lGafrV6RatJ+nivftnTA,,server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Wed, 13 Aug 2008 09:18:03 -0700 Mime-Version: 1.0 (Apple Message framework v926) Sent to CCL by: Kirk Peterson [kipeters-.-wsu.edu] Dear Ramachandran, it seems you have a problem with your Molpro installation. When I use your input exactly as you have it below in 2006.1 (patch level 149), I get a minimum at r=1.46389 with an energy of -2.97748530 for both starting guesses. Do you have all the patches for 2006.1 applied on your system? I recommend that you move this discussion over to the Molpro users list (molpro-user/./molpro.net) in order to get some explicit help in this regard. regards, Kirk On Aug 13, 2008, at 6:54 AM, Ramachandran Chelat rcchelat*| *rediffmail.com wrote: > > Sent to CCL by: "Ramachandran Chelat" [rcchelat[A]rediffmail.com] > Dear friends, > > Thanks to Prof. Peterson for his reply for my earlier posting. > About H2+ I agree that FCI calculation for 1 electron H2+ is > meaningless. > > But the same problem happens for all other optimizations. > > For example, below is the scaning results for HeH+ system at FCI/cc- > pvQZ level using molpro. > As you see, the scan results shows a minimum at 1.4634 au. > > But when I optimize the geometry from two different distances (1.69 > & 1.46) , it gives the energy of those two distances as the > optimized geometry. >> From the out file it is clear that optimization steps initiated >> properly. > However, it prints the initial energy as the optimized results. > It seems that the convergence is not achieved although it prints the > energy in the last. > I am not getting the optimized structure either in the .log file or > in .out file > I am using the Molpro Version 2006.1 > I have attached the input and output files for your kind information > > > > ! $Revision: 2006.0 $ > ***,HeH+intermediate-example-FCI > memory,50,m > geometry={He; > H1,He,r1(i) > } > distances > = > [0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.3885,1.4,1.4632,1.4634,1.5,1.6,1.7,1.8 > , > 1.9,1.931059,2.0,2.1,2.2,2.3,2.4,2.5,2.6,2.7,2.8,2.9,3.0,3.2,3.4,3.6,3.8,4.0,4.5,5 > .0,6.0,7.0,8.0,9.0,10.0,20.0] > i=0 !initialize a counter > do ir1=1,#distances !loop over distances for O-H1 > i=i+1 !increment counter > r1(i)=distances(ir1) !save r1 for this geometry > basis=cc-pvQz !define basis > {HF > wf,charge=1,spin=0 > } > fci; > efci(i)=energy !save scf energy for this > geometr > enddo > {table,r1,efci !produce a table with results > head, r1,FCI !modify column headers for table > save,HeHplus.tab !save the table in file > HeHplus.tab > title,Results for HeHplus, basis $basis !title for table > } > > > > .600000 -2.35001369 > .700000 -2.59653051 > .800000 -2.74877774 > .900000 -2.84392314 > 1.000000 -2.90323595 > 1.100000 -2.93950114 > 1.200000 -2.96070893 > 1.300000 -2.97200449 > 1.388500 -2.97647841 > 1.400000 -2.97677518 > 1.463200 -2.97748524 > 1.463400 -2.97748528 > 1.500000 -2.97728912 > 1.600000 -2.97508201 > 1.700000 -2.97119995 > 1.800000 -2.96635764 > 1.900000 -2.96104361 > 1.931059 -2.95935255 > 2.000000 -2.95559048 > 2.100000 -2.95022178 > 2.200000 -2.94508373 > 2.300000 -2.94026719 > 2.400000 -2.93582336 > 2.500000 -2.93177518 > 2.600000 -2.92812571 > 2.700000 -2.92486424 > 2.800000 -2.92197097 > 2.900000 -2.91942031 > 3.000000 -2.91718352 > 3.200000 -2.91353120 > 3.400000 -2.91077953 > 3.600000 -2.90871995 > 3.800000 -2.90718198 > 4.000000 -2.90603421 > 4.500000 -2.90428686 > 5.000000 -2.90345146 > 6.000000 -2.90282074 > 7.000000 -2.90261298 > 8.000000 -2.90252412 > 9.000000 -2.90248010 > 10.000000 -2.90245590 > 20.000000 -2.90241368 > > But when I optimize the geometry from two different distances, it > gives the energy of those two distances as the optimized geometry. >> From the out file it is clear that optimization steps initiated >> properly. > However, it prints the initial energy as the optimized results. > It also seems that the convergence is not achieved although it > prints the energy in the last. > I am not getting the optimized structure either in the .log file or > in .out file > I am using the Molpro Version 2006.1 > > > input file: > > ***,HeH+ example-FCI > memory,150,m > geometry={He; > H1,He,r1 > } > r1=1.46 > basis=cc-pvQz > !define basis > {hf > wf,charge=1,spin=0 > } > fci > optg > > > > > > = > = > = > ====================================================================== > part of the out put file for the distance 1.46 atomic unit > = > = > ====================================================================== > > Optimization point 1 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree .00000000 -2.97748298 .00000000 > R1 / BOHR .00000000 1.46000000 > 1.45610632 .00128627 .33034831 > Convergence: .00000000 (line search) . > 00389368 .00128627 (total) > > Optimization point 2 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.97748298 -2.98028234 .00000000 > R1 / BOHR 1.46000000 1.45610632 > 1.45440416 .00039126 .22986190 > Convergence: .00000000 (line search) . > 00170216 .00039126 (total) > > Optimization point 3 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.98028234 -2.98185605 .00000000 > R1 / BOHR 1.45610632 1.45440416 > 1.45443278 -.00000669 .23379242 > Convergence: .00000000 (line search) . > 00002862 .00000669 (total) > > END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 11.8 SEC > > ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX > GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS > 1 -2.97748298 -2.98028234 -.00279936 .00128627 . > 00128627 .00128627 .00389368 .00389368 .00389368 > 2 -2.98028234 -2.98185605 -.00157371 .00039126 . > 00039126 .00039126 .00170216 .00170216 .00170216 > 3 -2.98185605 -2.98182783 .00002822 .00000669 . > 00000669 .00000669 .00002862 .00002862 .00002862 > > Geometry written to block 1 of record 700 > > > ********************************************************************************************************************************** > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES > 1 18 2.68 500 610 700 > 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 .29 700 1000 2100 > GEOM BASIS RHF > > PROGRAMS * TOTAL FCI FCI HF INT > CPU TIMES * 14.29 2.47 1.88 0.04 0.46 > REAL TIME * 14.70 SEC > DISK USED * 17.01 MB > SF USED * .20 MB > ********************************************************************************************************************************** > > FCI HF-SCF > -2.97748298 -2.93287638 > > > > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > ====================================================================== > part of the out put file for the distance 1.69 atomic unit > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > ====================================================================== > Quadratic Steepest Descent - Minimum Search > > Optimization point 1 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree .00000000 -2.97164111 .00000000 > R1 / BOHR .00000000 1.69000000 > 1.41635627 .04380375 .16007582 > Convergence: .00000000 (line search) . > 27364373 .04380375 (total) > > Optimization point 2 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.97164111 -15.26931437 .00000000 > R1 / BOHR 1.69000000 1.41635627 > 1.38167732 .00492688 .14207111 > Convergence: .00000000 (line search) . > 03467895 .00492688 (total) > > Optimization point 3 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -15.26931437 -19.86401961 .00000000 > R1 / BOHR 1.41635627 1.38167732 > 1.40206356 -.00702739 .34471252 > Convergence: .00000000 (line search) . > 02038624 .00702739 (total) > > Optimization point 4 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -19.86401961 -17.09342828 .00000000 > R1 / BOHR 1.38167732 1.40206356 > 1.40128096 .00028054 .35847378 > Convergence: .00000000 (line search) . > 00078260 .00028054 (total) > > Optimization point 5 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -17.09342828 -17.19613572 .00000000 > R1 / BOHR 1.40206356 1.40128096 > 1.40123645 .00001510 .33918500 > Convergence: .00000000 (line search) . > 00004450 .00001510 (total) > > END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 20.8 SEC > > ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX > GRADNORM GRADRMS STEPMAX STEPLEN STEPRM > S > 1 -2.97164111 -15.26931437 -12.29767326 .04380375 . > 04380375 .04380375 .27364373 .27364373 .273643 > 73 > 2 -15.26931437 -19.86401961 -4.59470524 .00492688 . > 00492688 .00492688 .03467895 .03467895 .03467895 > 3 -19.86401961 -17.09342828 2.77059132 .00702739 . > 00702739 .00702739 .02038624 .02038624 .02038624 > 4 -17.09342828 -17.19613572 -.10270743 .00028054 . > 00028054 .00028054 .00078260 .00078260 .00078260 > 5 -17.19613572 -17.20198531 -.00584959 .00001510 . > 00001510 .00001510 .00004450 .00004450 .00004450 > > Geometry written to block 1 of record 700 > ********************************************************************************************************************************** > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES > 1 18 2.68 500 610 700 > 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 .29 700 1000 2100 > GEOM BASIS RHF > > PROGRAMS * TOTAL FCI FCI HF INT > CPU TIMES * 23.51 2.65 1.89 0.05 0.60 > REAL TIME * 25.10 SEC > DISK USED * 17.03 MB > SF USED * .54 MB > ********************************************************************************************************************************** > > FCI HF-SCF > -2.97164111 -2.92672974 > ********************************************************************************************************************************** > Variable memory released > > > > -= 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 Wed Aug 13 13:28:00 2008 From: "David Gallagher gallagher.da::gmail.com" To: CCL Subject: CCL: Teaching thermodynamics Message-Id: <-37563-080813122433-22798-1dsOW4BgeyDb/slBg8DKHA-.-server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_4894078==.ALT" Date: Wed, 13 Aug 2008 08:21:43 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da%gmail.com] --=====================_4894078==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Teaching thermodynamics, from $2 per student with COSMOtherm The newly-released COSMOtherm-Edu-A is a special version of the award-winning COSMOtherm for teaching fluid-phase thermodynamics. It provides vivid graphical insight linking thermodynamic properties to molecular structure, and includes a limited database of about 280 common compounds, solvents, and ionic liquids. COSMOtherm-Edu-A (annual lease) provides a full year license for one professor and licenses for a class of up to 250, so the students can run experiments on their own laptops, in class or at home, all for just $499 USD. Visit http://www.cacheresearch.com/cosmo.html for more information, or the bibliography at http://www.cacheresearch.com/cosmo/COSMOBIBINDEX.html . David Gallagher CACheResearch.com --=====================_4894078==.ALT Content-Type: text/html; charset="us-ascii" Teaching thermodynamics, from $2 per student with COSMOtherm

The newly-released COSMOtherm-Edu-A is a special version of the award-winning COSMOtherm for teaching fluid-phase thermodynamics.  It provides vivid graphical insight linking thermodynamic properties to molecular structure, and includes a limited database of about 280 common compounds, solvents, and ionic liquids.

COSMOtherm-Edu-A (annual lease) provides a full year license for one professor and licenses for a class of up to 250, so the students can run experiments on their own laptops, in class or at home, all for just $499 USD.

Visit http://www.cacheresearch.com/cosmo.html for more information, or the bibliography at http://www.cacheresearch.com/cosmo/COSMOBIBINDEX.html .

David Gallagher
CACheResearch.com
--=====================_4894078==.ALT-- From owner-chemistry@ccl.net Wed Aug 13 14:04:01 2008 From: "Grant Hill hilljg(!)cardiff.ac.uk" To: CCL Subject: CCL: FCI/cc-pvQZ optimization Message-Id: <-37564-080813124900-9683-vekjfxZTWTsNR9fAMSQvwg{}server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Wed, 13 Aug 2008 16:58:20 +0100 Mime-Version: 1.0 (Apple Message framework v928.1) Sent to CCL by: Grant Hill [hilljg*cardiff.ac.uk] Hi Ramachandran, I can't really see the problem you describe in your output files. As I see it you have something like (apologies for the inevitable destruction of the formatting): Input_dist Energy Output_dist Energy 1.46 -2.97748298 1.45443278 -2.98182783 1.69 -2.97164111 1.40123645 -17.20198531 Perhaps I have misunderstood your question? The results do raise some other questions though, such as why the energy is so low in the second case, but I'm no expert in FCI so I won't attempt to answer that. Regards, Grant On 13 Aug 2008, at 14:54, Ramachandran Chelat rcchelat*| *rediffmail.com wrote: > > Sent to CCL by: "Ramachandran Chelat" [rcchelat[A]rediffmail.com] > Dear friends, > > Thanks to Prof. Peterson for his reply for my earlier posting. > About H2+ I agree that FCI calculation for 1 electron H2+ is > meaningless. > > But the same problem happens for all other optimizations. > > For example, below is the scaning results for HeH+ system at FCI/cc- > pvQZ level using molpro. > As you see, the scan results shows a minimum at 1.4634 au. > > But when I optimize the geometry from two different distances (1.69 > & 1.46) , it gives the energy of those two distances as the > optimized geometry. >> From the out file it is clear that optimization steps initiated >> properly. > However, it prints the initial energy as the optimized results. > It seems that the convergence is not achieved although it prints the > energy in the last. > I am not getting the optimized structure either in the .log file or > in .out file > I am using the Molpro Version 2006.1 > I have attached the input and output files for your kind information > > > > ! $Revision: 2006.0 $ > ***,HeH+intermediate-example-FCI > memory,50,m > geometry={He; > H1,He,r1(i) > } > distances > = > [0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.3885,1.4,1.4632,1.4634,1.5,1.6,1.7,1.8 > , > 1.9,1.931059,2.0,2.1,2.2,2.3,2.4,2.5,2.6,2.7,2.8,2.9,3.0,3.2,3.4,3.6,3.8,4.0,4.5,5 > .0,6.0,7.0,8.0,9.0,10.0,20.0] > i=0 !initialize a counter > do ir1=1,#distances !loop over distances for O-H1 > i=i+1 !increment counter > r1(i)=distances(ir1) !save r1 for this geometry > basis=cc-pvQz !define basis > {HF > wf,charge=1,spin=0 > } > fci; > efci(i)=energy !save scf energy for this > geometr > enddo > {table,r1,efci !produce a table with results > head, r1,FCI !modify column headers for table > save,HeHplus.tab !save the table in file > HeHplus.tab > title,Results for HeHplus, basis $basis !title for table > } > > > > .600000 -2.35001369 > .700000 -2.59653051 > .800000 -2.74877774 > .900000 -2.84392314 > 1.000000 -2.90323595 > 1.100000 -2.93950114 > 1.200000 -2.96070893 > 1.300000 -2.97200449 > 1.388500 -2.97647841 > 1.400000 -2.97677518 > 1.463200 -2.97748524 > 1.463400 -2.97748528 > 1.500000 -2.97728912 > 1.600000 -2.97508201 > 1.700000 -2.97119995 > 1.800000 -2.96635764 > 1.900000 -2.96104361 > 1.931059 -2.95935255 > 2.000000 -2.95559048 > 2.100000 -2.95022178 > 2.200000 -2.94508373 > 2.300000 -2.94026719 > 2.400000 -2.93582336 > 2.500000 -2.93177518 > 2.600000 -2.92812571 > 2.700000 -2.92486424 > 2.800000 -2.92197097 > 2.900000 -2.91942031 > 3.000000 -2.91718352 > 3.200000 -2.91353120 > 3.400000 -2.91077953 > 3.600000 -2.90871995 > 3.800000 -2.90718198 > 4.000000 -2.90603421 > 4.500000 -2.90428686 > 5.000000 -2.90345146 > 6.000000 -2.90282074 > 7.000000 -2.90261298 > 8.000000 -2.90252412 > 9.000000 -2.90248010 > 10.000000 -2.90245590 > 20.000000 -2.90241368 > > But when I optimize the geometry from two different distances, it > gives the energy of those two distances as the optimized geometry. >> From the out file it is clear that optimization steps initiated >> properly. > However, it prints the initial energy as the optimized results. > It also seems that the convergence is not achieved although it > prints the energy in the last. > I am not getting the optimized structure either in the .log file or > in .out file > I am using the Molpro Version 2006.1 > > > input file: > > ***,HeH+ example-FCI > memory,150,m > geometry={He; > H1,He,r1 > } > r1=1.46 > basis=cc-pvQz > !define basis > {hf > wf,charge=1,spin=0 > } > fci > optg > > > > > > = > = > = > ====================================================================== > part of the out put file for the distance 1.46 atomic unit > = > = > ====================================================================== > > Optimization point 1 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree .00000000 -2.97748298 .00000000 > R1 / BOHR .00000000 1.46000000 > 1.45610632 .00128627 .33034831 > Convergence: .00000000 (line search) . > 00389368 .00128627 (total) > > Optimization point 2 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.97748298 -2.98028234 .00000000 > R1 / BOHR 1.46000000 1.45610632 > 1.45440416 .00039126 .22986190 > Convergence: .00000000 (line search) . > 00170216 .00039126 (total) > > Optimization point 3 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.98028234 -2.98185605 .00000000 > R1 / BOHR 1.45610632 1.45440416 > 1.45443278 -.00000669 .23379242 > Convergence: .00000000 (line search) . > 00002862 .00000669 (total) > > END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 11.8 SEC > > ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX > GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS > 1 -2.97748298 -2.98028234 -.00279936 .00128627 . > 00128627 .00128627 .00389368 .00389368 .00389368 > 2 -2.98028234 -2.98185605 -.00157371 .00039126 . > 00039126 .00039126 .00170216 .00170216 .00170216 > 3 -2.98185605 -2.98182783 .00002822 .00000669 . > 00000669 .00000669 .00002862 .00002862 .00002862 > > Geometry written to block 1 of record 700 > > > ********************************************************************************************************************************** > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES > 1 18 2.68 500 610 700 > 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 .29 700 1000 2100 > GEOM BASIS RHF > > PROGRAMS * TOTAL FCI FCI HF INT > CPU TIMES * 14.29 2.47 1.88 0.04 0.46 > REAL TIME * 14.70 SEC > DISK USED * 17.01 MB > SF USED * .20 MB > ********************************************************************************************************************************** > > FCI HF-SCF > -2.97748298 -2.93287638 > > > > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > ====================================================================== > part of the out put file for the distance 1.69 atomic unit > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > ====================================================================== > Quadratic Steepest Descent - Minimum Search > > Optimization point 1 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree .00000000 -2.97164111 .00000000 > R1 / BOHR .00000000 1.69000000 > 1.41635627 .04380375 .16007582 > Convergence: .00000000 (line search) . > 27364373 .04380375 (total) > > Optimization point 2 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.97164111 -15.26931437 .00000000 > R1 / BOHR 1.69000000 1.41635627 > 1.38167732 .00492688 .14207111 > Convergence: .00000000 (line search) . > 03467895 .00492688 (total) > > Optimization point 3 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -15.26931437 -19.86401961 .00000000 > R1 / BOHR 1.41635627 1.38167732 > 1.40206356 -.00702739 .34471252 > Convergence: .00000000 (line search) . > 02038624 .00702739 (total) > > Optimization point 4 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -19.86401961 -17.09342828 .00000000 > R1 / BOHR 1.38167732 1.40206356 > 1.40128096 .00028054 .35847378 > Convergence: .00000000 (line search) . > 00078260 .00028054 (total) > > Optimization point 5 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -17.09342828 -17.19613572 .00000000 > R1 / BOHR 1.40206356 1.40128096 > 1.40123645 .00001510 .33918500 > Convergence: .00000000 (line search) . > 00004450 .00001510 (total) > > END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 20.8 SEC > > ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX > GRADNORM GRADRMS STEPMAX STEPLEN STEPRM > S > 1 -2.97164111 -15.26931437 -12.29767326 .04380375 . > 04380375 .04380375 .27364373 .27364373 .273643 > 73 > 2 -15.26931437 -19.86401961 -4.59470524 .00492688 . > 00492688 .00492688 .03467895 .03467895 .03467895 > 3 -19.86401961 -17.09342828 2.77059132 .00702739 . > 00702739 .00702739 .02038624 .02038624 .02038624 > 4 -17.09342828 -17.19613572 -.10270743 .00028054 . > 00028054 .00028054 .00078260 .00078260 .00078260 > 5 -17.19613572 -17.20198531 -.00584959 .00001510 . > 00001510 .00001510 .00004450 .00004450 .00004450 > > Geometry written to block 1 of record 700 > ********************************************************************************************************************************** > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES > 1 18 2.68 500 610 700 > 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 .29 700 1000 2100 > GEOM BASIS RHF > > PROGRAMS * TOTAL FCI FCI HF INT > CPU TIMES * 23.51 2.65 1.89 0.05 0.60 > REAL TIME * 25.10 SEC > DISK USED * 17.03 MB > SF USED * .54 MB > ********************************************************************************************************************************** > > FCI HF-SCF > -2.97164111 -2.92672974 > ********************************************************************************************************************************** > Variable memory released > > > > -= 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 Wed Aug 13 14:36:00 2008 From: "Ol Ga eurisco1_-_pochta.ru" To: CCL Subject: CCL:G: guidance for gauss 03 Message-Id: <-37565-080813133741-13257-9HGAgNGX9ipmoLHTCIgmKw() server.ccl.net> X-Original-From: "Ol Ga" Date: Wed, 13 Aug 2008 13:37:37 -0400 Sent to CCL by: "Ol Ga" [eurisco1*_*pochta.ru] Dear Deepak Asthana, To do frequency dependent (hyper)polarizability calculation please see below route sections of test-jobs for Gaussian03 (I think it is the answer ) #p rhf/3-21g polar geom=modela test cphf=rdfreq Gaussian Test Job 459 (Part 4) h2co polarizability with separate x,y, read in w 0,1 c o h h {blank line} 0.1 --Link1-- #p rhf/3-21g polar geom=modela test cphf=(rdfreq,eqsolv) scrf=iefpcm Gaussian Test Job 459 (Part 9) h2co polarizability with equilibrium solvation, w>0 0,1 c o h h {blank line} 0.1 --Link1-- #p rhf/3-21g polar geom=modela test cphf=rdfreq scrf=iefpcm Gaussian Test Job 459 (Part 10) h2co polarizability with non-equilibrium solvation, w>0 0,1 c o h h {blank line} 0.1 Sincerely, Ol Ga ----- Original Message ----- > From: "Deepak Asthana deepakasthana82-x-gmail.com" To: "Ga, Ol " Sent: Wednesday, August 13, 2008 11:29 AM Subject: CCL: guidance for gauss 03 > > > Sent to CCL by: "Deepak Asthana" [deepakasthana82-$-gmail.com] > I want to do a frequency dependent hyperpolarizability calculation usin guass 03. Whenever i am trying there is a syntax error messege. I am following the gauss 03 manual and i have successfully done the hyperpolarizability calculations(DFT,HF)for static frequency but i am not able to do frequency dependent hyperpolarizability calculation. The keywords i am using are: Polar CPHF=RdFreq(w=0.024) > I want first hyperpolarizability at 1907 nm wavelength. Please suggest me the correct way to do so. I shall be highly obilised. > > Thanks > Deepak Asthana > Ph.D.(Chem.) student > JNU, New Delhi, India > From owner-chemistry@ccl.net Wed Aug 13 15:11:00 2008 From: "Peter Varnai p.varnai#%#sussex.ac.uk" To: CCL Subject: CCL: Transition State question Message-Id: <-37566-080813125701-16639-EJ4m2V8823Mu+aqG9j+44A{:}server.ccl.net> X-Original-From: Peter Varnai Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Wed, 13 Aug 2008 17:11:10 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Peter Varnai [p.varnai:sussex.ac.uk] Dear Mark, I have seen such a behaviour before and I was also surprised initially. Since the calculation follows the transition path down in energy from a first order saddle point, it will find two stationary points (A and C in your case) that correspond to this local imaginary mode. The resulting stationary point can however be a first-order saddle point corresponding to another mode that needs to be relaxed to its true minima (D and F). I believe that C does not bear much practical importance as it will collapse to D or F instantaneously. Have a look at Fig 4 in Chemical Physics Letters 233:340-346 (1995) for such an example. Best regards, Peter -- Dr Peter Varnai Department of Chemistry and Biochemistry University of Sussex Falmer, Brighton, BN1 9QJ, United Kingdom T: +44 1273 873881, F: +44 1273 876687 E: p.varnai _ sussex.ac.uk On Wed, 13 Aug 2008, Mark Zottola mzottola^^gmail.com wrote: > In examining a potential energy surface of a species of interest, I have > come across something unique to my experience. I have, apparently, run > across a system which an intermediate connects to a transition state via > *another* transition state. The IRC calculations validate this connection. > The second transition state connects two other species. In other words > > A ----> B (TS_1) -----> C (TS_2) ; > > D ----> C (TS_2) -----> F > > The second TS (TS_2) is a first order saddle point. Has anyone run across > this before? Or am I missing something fundamental in these calculations? > I have come across a Schlegel reference where a transition state connects > three different species. Yet this communication was for an open-shell > system. > > Thanks for any helpful comments, references, etc. > > > Mark From owner-chemistry@ccl.net Wed Aug 13 15:53:00 2008 From: "Ol Ga eurisco1{:}pochta.ru" To: CCL Subject: CCL: technical problem Message-Id: <-37567-080813154928-24957-IsH6p8pmmCic0hgdCNXfpw-,-server.ccl.net> X-Original-From: "Ol Ga" Date: Wed, 13 Aug 2008 15:49:23 -0400 Sent to CCL by: "Ol Ga" [eurisco1[]pochta.ru] Dear Mahreen Arooj, Please, see below the correct input section for your calculation. I have corrected and tested its. #b3lyp/gen opt=Z-matrix scf=direct pop=nbo Pd 0 LanL2DZ **** c, p, h, cl, s 0 6-31g(d) **** {blank line} Pd 0 LanL2DZ Sincerely, Ol Ga ----- Original Message ----- > From: "mahreen arooj mahreenarooj786(0)hotmail.com" To: "Ga, Ol " Sent: Wednesday, August 13, 2008 12:57 PM Subject: CCL: technical problem > > > Sent to CCL by: "mahreen arooj" [mahreenarooj786|-|hotmail.com] > I am trying to do a job with NBO analysis > i have used the following combination of basis set > > #b3lyp/gen opt=Z-matrix scf=direct pop=nbo > > > Pd 0 > LanL2DZ > **** > c, p, h, cl, s 0 > 6-31g(d) > **** > and following error occurred. > > Subroutine NAOANL could not find a S-type core orbital on atom Pd 1. > ICORE : 4 3 1 0 M : 4 LA : 1 > Error From owner-chemistry@ccl.net Wed Aug 13 16:28:00 2008 From: "Bernd Wendt bwendt[#]tripos.com" To: CCL Subject: CCL: 2nd Topomer Technology Workshop in Munich/Germany Message-Id: <-37568-080812131124-23438-070kFbdsCnN5V6NYnQ5SvQ|-|server.ccl.net> X-Original-From: "Bernd Wendt" Date: Tue, 12 Aug 2008 13:11:20 -0400 Sent to CCL by: "Bernd Wendt" [bwendt%a%tripos.com] Announcing the 2nd Tripos Topomer Technology Workshop September 29 & 30, 2008 in Munich Germany. The Topomer Workshop is the second meeting bringing together scientists applying topomer software tools with researchers working on leadhopping and lead optimization projects who are interested in these new technologies. The first day will be devoted to user experiences and usage scenarios covered by presentations from industrial users. We will conclude the evening with a Tripos-sponsored visit to the Oktoberfest! On the second day we will give an update on the topomer product line, which will include a sample demonstration of virtual screening, lead optimization and lead hopping. In the afternoon we will conduct a training session on the topomer products. There is no cost to attend this meeting but registration is required. Get the preliminary agenda and more information, and register to attend the Topomer Technology Workshop, on the Tripos web site: http://www.tripos.com/index.php?family=modules,SimplePage,,,&page=technology_conference or contact Bernd Wendt (bwendt[at]tripos.com) for details. We hope to see in Munich! Bernd Wendt Senior Scientist Tripos From owner-chemistry@ccl.net Wed Aug 13 17:05:02 2008 From: "Mariusz Radon mariusz.radon.:.gmail.com" To: CCL Subject: CCL: Locating a broken-symmetry singlet state in Gaussian Message-Id: <-37569-080813120638-11589-96WeYYwiG8S+wmNZyZnczw]^[server.ccl.net> X-Original-From: "Mariusz Radon" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Date: Wed, 13 Aug 2008 17:02:58 +0200 MIME-Version: 1.0 Sent to CCL by: "Mariusz Radon" [mariusz.radon : gmail.com] Hi Sue: > (...) What else that I need to check in > order to confirm that it is the correct broken symmetry singlet state, other > than the correct occupation of singly alpha and beta orbitals and the > non-zero vaule. I think it is enought if your is far from zero, preferably close to 1.0 ... However, it is very useful to (also) inspect the MOs (i.e. make some plots or take a look the coefficients), so you will know which orbitals are actually singly occupied. In UDFT/UHF these are not necessarily the alpha and beta HOMOs. take care, Mariusz