From owner-chemistry@ccl.net Tue Apr 13 07:57:01 2010 From: "YUNPENG LU yunpeng2000/a\gmail.com" To: CCL Subject: CCL:G: OPT fails in a big tungsten-phosphors compound and others Message-Id: <-41648-100413012400-25768-lh9FDXCUFRGoU9H75lzgPA++server.ccl.net> X-Original-From: "YUNPENG LU" Date: Tue, 13 Apr 2010 01:23:59 -0400 Sent to CCL by: "YUNPENG LU" [yunpeng2000-x-gmail.com] Dear CCL Users, Recently, I have helped an research group in my department to calculate an organometallic compound's geometry and its absorption spectra in solvent. The compound contains three tungsten atoms (W), and carbon, hydrogen, oxygen, phosphorus, and sulfur.But I have a lot of problems: 1) PBE1PBE converge problem The geometry optimization was firstly done with BP86 and B3LYP in Gaussian 03, the basis set I use for tungsten is LANL2DZ, and 6-31G(d) for the rest atoms. Both optimization were done successfully. Because the crystal structure of the compound has been determined, I can compare the geometrical values from the calculations to assess the quality of model chemistry. To my disappointment, both calculations are not good. The calculated P-P bond is 2.348 from BP86, and 2.318 from B3LYP as the P-P distance in crystal is 2.138. The P-W bond are 2.609, 2.754 from BP86,and 2.640, 2.762 from B3LYP as the P-W bond in crystal are 2.512, 2.611. (Bond distance are all in Angstrong.) My first questions is at what reasonable difference between crystal data and theoretical value one can say that the geometry optimization is of good quality? I read several papers recently about the validations of DFT functionals but all are using gas phase measurements for comparisons.I read the paper by Dr. P. Jeffrey Hay, in Journal of Physical Chemistry A 2002, 106, 1634, "Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory", as he has provided some comparison about the geometry optimization and the crystal data for different Ir(III) compounds.While his calculation results shows that the difference of bond distance is usually very small.I just wander how that can happen as one is gas phase calculation but the other is condensed phase structure.So what is a reasonable criteria for comparison? I realize that B3LYP and BP86 may not be good and I tested the same basis with PBE1PBE in Gaussian 03. The final result from PBE1PBE calculation make me difficult to conclude it is converged or not. From the energy values for the intermediate runs at the last several steps, they don't change but converge to a value. But the log file from Gaussian 03 finally shows: =================================================================== Maximum Force 0.001708 0.000002 NO RMS Force 0.000193 0.000001 NO Maximum Displacement NaN 0.000006 YES RMS Displacement NaN 0.000004 YES Predicted change in Energy= NaN GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 13 12:10:39 2010, MaxMem= 2031616000 cpu: 11.2 (Enter /opt/gaussian/g03/l202.exe) Small interatomic distances encountered: 2 1 3 1 3 2 4 1 4 2 4 3 5 1 5 2 5 3 5 4 6 1 6 2 6 3 6 4 6 5 7 1 7 2 7 3 7 4 7 5 Problem with the distance matrix. Error termination via Lnk1e in /opt/gaussian/g03/l202.exe at Tue Apr 13 12:10:54 2010. Job cpu time: 0 days 0 hours 52 minutes 59.4 seconds. File lengths (MBytes): RWF= 265 Int= 0 D2E= 0 Chk= 37 Scr= 1 ===================================================================== The job fails. But when I check the final geometry from this failure run, I found it is actually quite good. The P-P distance is 2.193 and P-W distance is 2.533, 2.651, very close to the crystal data P-P 2.138 and P-W 2.512, 2.629. The rest parts of geometry are also reasonable. I think PBE1PBE is better than B3LYP and BP86 for the calculations based on the current basis set. But the question is how to converge the calculation? I have tried to use Opt=verytight, SCF=tight and INT=ultrafinegrid. But they don't work. The job still failed. 2) Optimization issue in Gaussian 09 After I know there are many new functional available in Gaussian 09, I port my calculation work to use Gaussian 09. But something very strange happened, the work running with Gaussian 03 can not proceed to the first step of geometry optimization in Gaussian 09. The error message shows: ========================================================================= GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. NTrRot= -1 NTRed= 260 NAtoms= 51 NSkip= 113 IsLin=F Error in internal coordinate system. ========================================================================= Something has been changed from Gaussian 03 to Gaussian 09. What is that? How to turn off the change so that my job can run some steps in Gaussian 09? As I can not make my job run in Gaussian09, I removed two tungsten atoms and run geometry optimizatons with 21 functionals. My optimization results give me a feeling that PBE1PBE is still the best functional for the compound as the P-P bonnd and P-W bond from geometry optimization based on PBE1PBE are most close to crystal data. 3) Basis set problem As all DFT calculations provide longer bond distances than the crystal data, I try to make the basis set larger. I use 6-311g(d) for C, H, O, P, S and LANLTZ(f) for W in Gaussian 03. But all these calculations failed and the W-C bond distance became unreasonably short.Basis set used also include other basis set such as Def2-TZVP and its ECP for W and Def2-TZVP for C, H, O, P, S and the LANL08 basis set. But none of them can work. 4) Relativity effect > From all my previous testings, I was naively thinking that the relativity effect should be quite important in the geometry optimization as there are three tungsten atoms in the compound.And maybe it is also important in the absorption spectra. As I am searching for free ab initio package to tackle this issue, I choose NWChem 5.1.1. Is my choice reasonable? Any other free ab initio packages has integrated the relativity effect with geometry optimization calculations at ZORA or DK theory? I am very sorry for my long e-mail. But I really have quite some puzzles. I really appreciate any help or suggestions from you. sincerely yours, Yunpeng Lu yunpeng2000 : gmail.com From owner-chemistry@ccl.net Tue Apr 13 08:32:00 2010 From: "Anoja Wickrama Arachchilage awickrama%groupwise.swin.edu.au" To: CCL Subject: CCL:G: AIM analysis on G03 Message-Id: <-41649-100413005410-9977-6l8OPyqulokhrBtE7fwGfg ~ server.ccl.net> X-Original-From: "Anoja Wickrama Arachchilage" Date: Tue, 13 Apr 2010 00:54:09 -0400 Sent to CCL by: "Anoja Wickrama Arachchilage" [awickrama ~~ groupwise.swin.edu.au] Hi, I have done AIM analysis on gaussian 03, which has terminated with an error message all the time. I have followed all the suggested keywords by the CCL user, however, it didn't work. Anyone please provide me necessary keywords, who got the output without errors. The problem occured in the wfn file. Do I need to provide a path for the wfn file?. Regards Anoja From owner-chemistry@ccl.net Tue Apr 13 09:07:00 2010 From: "Paolo Tosco paolo.tosco^^unito.it" To: CCL Subject: CCL:G: Open3DQSAR 1.0 released Message-Id: <-41650-100413075153-16686-2kCtl3zRFyLea6Ktvl7A+Q!A!server.ccl.net> X-Original-From: "Paolo Tosco" Date: Tue, 13 Apr 2010 07:51:51 -0400 Sent to CCL by: "Paolo Tosco" [paolo.tosco..unito.it] Dear CCLers, after having been presented at the "Model(l)ing'09" meeting in Erlangen, Germany (7-11 September 2009), Open3DQSAR 1.0 has been released: http://www.open3dqsar.org Open3DQSAR is an open-source tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields (MIFs). MIFs can be generated by Open3DQSAR itself or imported > from a number of sources, namely: * GRIDKONT binary files produced by GRID program * CoMFA/CoMSIA fields (exported from SYBYL with the aid of a small SPL script) * QM electron density/electrostatic potential fields directly imported from GAUSSIAN cube files or generated with MOLDEN out of GAMESS, FIREFLY, JAGUAR, TURBOMOLE or GAUSSIAN log files. * Plain text files in free format generated with any custom application. Open3DQSAR is aimed at fast, automated exploration of a large number of models originated by different training/test set combinations, superposition schemes, variable selection procedures, etc. High computational performance is attained through implementation of parallelized algorithms for PLS model building and validation, exploiting the full power of multi-processor machines. The main output is arranged as human-readable plain ASCII text, while a number of additional files are generated to store data and to export the results of computations for further analysis and visualization with third party tools. In particular, Open3DQSAR can export 3D maps for visualization in PyMOL, MOE, Maestro, SYBYL, and can generate graphical statistic output ready to be imported into gnuplot. Open3DQSAR runs on all mainstream operating systems (Windows 32/64-bit, Linux 32/64-bit, Solaris x86 32/64-bit, Intel Mac OS X 32/64-bit). Open3DQSAR 1.0 is available free of charge to eligible users according to the license terms; for information, see http://www.open3dqsar.org Tosco, P.; Balle, T. "Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields", J. Mol. Model. 2010 http://dx.doi.org/10.1007/s00894-010-0684-x Regards, Paolo Tosco Department of Drug Science and Technology Faculty of Pharmacy, University of Turin Via Pietro Giuria 9, 10125 Torino, Italy Thomas Balle Department of Medicinal Chemistry The Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, 2100 Copenhagen, Denmark From owner-chemistry@ccl.net Tue Apr 13 10:14:00 2010 From: "Tim Cheeseright tim!^!cresset-bmd.com" To: CCL Subject: CCL: Cresset European UGM June 7,8 Message-Id: <-41651-100413085454-581-tLh/TGyJpkjaKi5S+6Attw_._server.ccl.net> X-Original-From: "Tim Cheeseright" Date: Tue, 13 Apr 2010 08:54:53 -0400 Sent to CCL by: "Tim Cheeseright" [tim|,|cresset-bmd.com] You are cordially invited to Cresset's 2010 European User Meeting to be held here at Biopark, Welwyn Garden City, UK on Monday June 7th and Tuesday June 8th 2010. Attendance is Free. Our European User meeting aims to foster our close ties with all our current and future customers, enabling you to give your feedback on our products and services and gain advance notice of upcoming developments and new product plans. This event offers an excellent opportunity to network with current and future Cresset users and gain useful insights and tips that will improve your productivity. Attendance is free, simply complete the registration form at www.cresset-bmd.co.uk/cgi-bin/cguser.cgi We are still finalising the program but already have talks arranged from medicinal chemists in BioFocus and GSK as well as Caroline Low (Imperial College) talking on CDC25 inhibitors. We are still accepting presentation offers for either the new 10 minute "tips, tricks and experiences" session or for full 30 minute presentations. The current programme can be seen at www.cresset-group.com/page/ecrug10 New this year is a half day of training events delivered absolutely free. The afternoon of Monday 7th June will see us host parallel training sessions for medicinal and computational chemists. These represent an ideal opportunity to acquire firsthand knowledge or expert tips. If you don't see a training session to suit you then please contact me directly and I will try to accommodate your requirements. Sign up for the training sessions using the user meeting registration form at www.cresset-bmd.co.uk/cgi-bin/cguser.cgi I look forward to seeing you in June Dr Tim Cheeseright Director, Products Cresset BMD Ltd e: tim!A!cresset-group.com From owner-chemistry@ccl.net Tue Apr 13 15:19:01 2010 From: "Ol Ga eurisco1^-^pochta.ru" To: CCL Subject: CCL:G: OPT fails in a big tungsten-phosphors compound and others Message-Id: <-41652-100413151450-21493-Qmi97+gpaeFN5cFJ6DNycA(_)server.ccl.net> X-Original-From: "Ol Ga" Date: Tue, 13 Apr 2010 15:14:49 -0400 Sent to CCL by: "Ol Ga" [eurisco1..pochta.ru] Dear YUNPENG LU, Concerning questions 1 and 2 - you have very bad initial structure. To treat the situation you should increase the distance between atoms mentioned in your out file after "Small interatomic distances encountered:". Also you can make a FREQ(NORAMAN) calculation to look how modify the structure to search local minima. OPT(RCFC) is also very suitable after freq(noraman). OPT=verytight is too strict. The default convergence criteria is pretty good. Anyway if your search of local minima is successfull, you can switch to opt=tight. Criteria cab not solve your problem with "bad" distances. Sincerely, Ol Ga >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Sent to CCL by: "YUNPENG LU" [yunpeng2000-x-gmail.com] Dear CCL Users, Recently, I have helped an research group in my department to calculate an organometallic compound's geometry and its absorption spectra in solvent. The compound contains three tungsten atoms (W), and carbon, hydrogen, oxygen, phosphorus, and sulfur.But I have a lot of problems: 1) PBE1PBE converge problem The geometry optimization was firstly done with BP86 and B3LYP in Gaussian 03, the basis set I use for tungsten is LANL2DZ, and 6-31G(d) for the rest atoms. Both optimization were done successfully. Because the crystal structure of the compound has been determined, I can compare the geometrical values from the calculations to assess the quality of model chemistry. To my disappointment, both calculations are not good. The calculated P-P bond is 2.348 from BP86, and 2.318 from B3LYP as the P-P distance in crystal is 2.138. The P-W bond are 2.609, 2.754 from BP86,and 2.640, 2.762 from B3LYP as the P-W bond in crystal are 2.512, 2.611. (Bond distance are all in Angstrong.) My first questions is at what reasonable difference between crystal data and theoretical value one can say that the geometry optimization is of good quality? I read several papers recently about the validations of DFT functionals but all are using gas phase measurements for comparisons.I read the paper by Dr. P. Jeffrey Hay, in Journal of Physical Chemistry A 2002, 106, 1634, "Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory", as he has provided some comparison about the geometry optimization and the crystal data for different Ir(III) compounds.While his calculation results shows that the difference of bond distance is usually very small.I just wander how that can happen as one is gas phase calculation but the other is condensed phase structure.So what is a reasonable criteria for comparison? I realize that B3LYP and BP86 may not be good and I tested the same basis with PBE1PBE in Gaussian 03. The final result from PBE1PBE calculation make me difficult to conclude it is converged or not. From the energy values for the intermediate runs at the last several steps, they don't change but converge to a value. But the log file from Gaussian 03 finally shows: =================================================================== Maximum Force 0.001708 0.000002 NO RMS Force 0.000193 0.000001 NO Maximum Displacement NaN 0.000006 YES RMS Displacement NaN 0.000004 Y From owner-chemistry@ccl.net Tue Apr 13 16:18:00 2010 From: "Jamin Krinsky jamink|berkeley.edu" To: CCL Subject: CCL:G: OPT fails in a big tungsten-phosphors compound and others Message-Id: <-41653-100413161607-5503-b1pUvKohaEuN4Nq+ymXzng() server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 13 Apr 2010 13:15:56 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink/a\berkeley.edu] Dear Yunpeng, 1) The previous poster is correct, using opt=3Dverytight will make convergence very unlikely. However if the optimization starts out OK then a bad initial structure is probably not the issue. I'm not sure if INT=3Dultrafinegrid is a valid syntax for G03, you might need to use INT=3Dgrid=3Dultrafine. Two things that might help you out for geometry optimizations are: a) use the opt=3Dgdiis algorithm (a modified version of this is the default in G09 and can give better convergence in difficult cases); b) for clusters it is sometimes better to optimize in Cartesian coordinates. I've seen the error you report (the NaN values give it away), and when I see that error the final geometry is nonsense, with the atoms collapsing into one another. I think this is just a hiccup in the algorithm: when I use a geometry from a few steps back and restart the optimization it usually gets over it. 2) I recently came across this error in G09 and I cannot remember how I fixed it. If you are specifying internal coordinates in the input, it might be a good idea to specify Cartesian coordinates and let G09 construct the internal coordinates, and again, you might have better luck optimizing in Cartesian coordinates. 3) I haven't seen that problem. 4) For the vast majority of systems using a relativistic ECP like the LANL variety is sufficient, for geometries at least. SO coupling is another matter (although I doubt it's important in your system), and I'm not aware of any free code that will do that with ECP bases. Hope some of this helps. Regards, Jamin On Mon, Apr 12, 2010 at 10:23 PM, YUNPENG LU yunpeng2000/agmail.com wrote: > > Sent to CCL by: "YUNPENG =A0LU" [yunpeng2000-x-gmail.com] > Dear CCL Users, > > Recently, I have helped an research group in my department to calculate a= n organometallic compound's geometry and its absorption spectra in solvent.= The compound contains three tungsten atoms (W), and carbon, hydrogen, oxyg= en, phosphorus, and sulfur.But I have a lot of problems: > > 1) PBE1PBE converge problem > > The geometry optimization was firstly done with BP86 and B3LYP in Gaussia= n 03, the basis set I use for tungsten is LANL2DZ, and 6-31G(d) for the res= t atoms. Both optimization were done successfully. Because the crystal stru= cture of the compound has been determined, I can compare the geometrical va= lues from the calculations to assess the quality of model chemistry. To my = disappointment, both calculations are not good. The calculated P-P bond is = 2.348 from BP86, and 2.318 from B3LYP as the P-P distance in crystal is 2.1= 38. The P-W bond are 2.609, 2.754 from BP86,and 2.640, 2.762 from B3LYP as = the P-W bond in crystal are 2.512, 2.611. (Bond distance are all in Angstro= ng.) > > My first questions is at what reasonable difference between crystal data = and theoretical value one can say that the geometry optimization is of good= quality? I read several papers recently about the validations of DFT funct= ionals but all are using gas phase measurements for comparisons.I read the = paper by Dr. P. Jeffrey Hay, in Journal of Physical Chemistry A 2002, 106, = 1634, "Theoretical Studies of the Ground and Excited Electronic States in C= yclometalated Phenylpyridine Ir(III) Complexes Using Density Functional The= ory", as he has provided some comparison about the geometry optimization an= d the crystal data for different Ir(III) compounds.While his calculation re= sults shows that the difference of bond distance is usually very small.I ju= st wander how that can happen as one is gas phase calculation but the other= is condensed phase structure.So what is a reasonable criteria for comparis= on? > > I realize that B3LYP and BP86 may not be good and I tested the same basis= with PBE1PBE in Gaussian 03. The final result from PBE1PBE calculation mak= e me difficult to conclude it is converged or not. From the energy values f= or the intermediate runs at the last several steps, they don't change but c= onverge to a value. But the log file from Gaussian 03 finally shows: > =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=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 > =A0Maximum Force =A0 =A0 =A0 =A0 =A0 =A00.001708 =A0 =A0 0.000002 =A0 =A0= NO > =A0RMS =A0 =A0 Force =A0 =A0 =A0 =A0 =A0 =A00.000193 =A0 =A0 0.000001 =A0= =A0 NO > =A0Maximum Displacement =A0 =A0 =A0 =A0 =A0NaN =A0 =A0 0.000006 =A0 =A0 Y= ES > =A0RMS =A0 =A0 Displacement =A0 =A0 =A0 =A0 =A0NaN =A0 =A0 0.000004 =A0 = =A0 YES > =A0Predicted change in Energy=3D =A0 =A0 =A0 =A0 =A0NaN > =A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr= ad > > =A0Leave Link =A0103 at Tue Apr 13 12:10:39 2010, MaxMem=3D 2031616000 cp= u: > 11.2 (Enter /opt/gaussian/g03/l202.exe) > =A0Small interatomic distances encountered: > =A0 =A0 2 =A0 =A01 > > =A0 =A0 3 =A0 =A01 > > =A0 =A0 3 =A0 =A02 > > =A0 =A0 4 =A0 =A01 > > =A0 =A0 4 =A0 =A02 > > =A0 =A0 4 =A0 =A03 > > =A0 =A0 5 =A0 =A01 > > =A0 =A0 5 =A0 =A02 > > =A0 =A0 5 =A0 =A03 > > =A0 =A0 5 =A0 =A04 > > =A0 =A0 6 =A0 =A01 > > =A0 =A0 6 =A0 =A02 > > =A0 =A0 6 =A0 =A03 > > =A0 =A0 6 =A0 =A04 > > =A0 =A0 6 =A0 =A05 > > =A0 =A0 7 =A0 =A01 > > =A0 =A0 7 =A0 =A02 > > =A0 =A0 7 =A0 =A03 > > =A0 =A0 7 =A0 =A04 > > =A0 =A0 7 =A0 =A05 > =A0Problem with the distance matrix. > =A0Error termination via Lnk1e in /opt/gaussian/g03/l202.exe at Tue Apr 1= 3 12:10:54 2010. > =A0Job cpu time: =A00 days =A00 hours 52 minutes 59.4 seconds. > =A0File lengths (MBytes): =A0RWF=3D =A0 =A0265 Int=3D =A0 =A0 =A00 D2E=3D= =A0 =A0 =A00 Chk=3D =A0 =A0 37 Scr=3D =A0 =A0 =A01 > =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=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 > The job fails. But when I check the final geometry from this failure run,= I found it is actually quite good. The P-P distance is 2.193 and P-W dista= nce is 2.533, 2.651, very close to the crystal data P-P 2.138 and P-W 2.512= , 2.629. The rest parts of geometry are also reasonable. > > I think PBE1PBE is better than B3LYP and BP86 for the calculations based = on the current basis set. But the question is how to converge the calculati= on? > I have tried to use Opt=3Dverytight, SCF=3Dtight and INT=3Dultrafinegrid.= But they don't work. The job still failed. > > 2) Optimization issue in Gaussian 09 > > After I know there are many new functional available in Gaussian 09, I po= rt my calculation work to use Gaussian 09. But something very strange happe= ned, the work running with Gaussian 03 can not proceed to the first step of= geometry optimization in Gaussian 09. The error message shows: > =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=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=3D=3D=3D > =A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr= ad > =A0Berny optimization. > =A0NTrRot=3D =A0 =A0-1 NTRed=3D =A0 260 NAtoms=3D =A0 =A051 NSkip=3D =A0 = 113 IsLin=3DF > =A0Error in internal coordinate system. > =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=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=3D=3D=3D > Something has been changed from Gaussian 03 to Gaussian 09. What is that? > How to turn off the change so that my job can run some steps in Gaussian = 09? > > As I can not make my job run in Gaussian09, I removed two tungsten atoms = and run geometry optimizatons with 21 functionals. My optimization results = give me a feeling that PBE1PBE is still the best functional for the compoun= d as the P-P bonnd and P-W bond from geometry optimization based on PBE1PBE= are most close to crystal data. > > 3) Basis set problem > > As all DFT calculations provide longer bond distances than the crystal da= ta, I try to make the basis set larger. I use 6-311g(d) for C, H, O, P, S a= nd LANLTZ(f) for W in Gaussian 03. But all these calculations failed and th= e W-C bond distance became unreasonably short.Basis set used also include o= ther basis set such as Def2-TZVP and its ECP for W and Def2-TZVP for C, H, = O, P, S > and the LANL08 basis set. But none of them can work. > > 4) Relativity effect >> From all my previous testings, I was naively thinking that the relativit= y effect should be quite important in the geometry optimization as there ar= e three tungsten atoms in the compound.And maybe it is also important in th= e absorption spectra. As I am searching for free ab initio package to tackl= e this issue, I choose NWChem 5.1.1. Is my choice reasonable? > Any other free ab initio packages has integrated the relativity effect wi= th geometry optimization calculations at ZORA or DK theory? > > I am very sorry for my long e-mail. But I really have quite some puzzles. > I really appreciate any help or suggestions from you. > > sincerely yours, > Yunpeng Lu > yunpeng2000-x-gmail.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 =A0http://www.ccl.net/spammers.txt> > > --=20 Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink{:}berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu