From owner-chemistry@ccl.net Thu Apr 16 02:22:01 2009 From: "aa aa a chemaxon.hu" To: CCL Subject: CCL: ChemAxon launches Marvin and JChem version 5.2: Web Services, native .NET API, homology groups, 3D Alignment and Structural frameworks. Message-Id: <-39085-090415082932-1423-SyRiFbMDgTgNYq5qCWjzkw{:}server.ccl.net> X-Original-From: aa Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Wed, 15 Apr 2009 13:31:24 +0200 MIME-Version: 1.0 Sent to CCL by: aa [aa*chemaxon.hu] Please excuse cross postings. ChemAxon launches Marvin and JChem version 5.2; Web Services, native .NET API, homology groups, 3D Alignment and Structural frameworks. BUDAPEST, Hungary, April 15, 2009 -- ChemAxon, a software solutions provider for cheminformatics today announced the launch of version 5.2 of their cheminformatics toolkits, Marvin & JChem. The release sees many new functionalities added, new integration options and improvements in search performance. Marvin & JChem is a software suite of application programming interfaces (API’s) and graphic user interfaces (GUI’s) used by life science informatics architects and developers to build chemically aware, platform independent and web ready enterprise informatics systems. Marvin includes structure and reaction editing, visualization and structure based property prediction; JChem includes structure management and search, library enumeration and library profiling. For structure based calculation new Calculator Plugins are added: Flexible 3D Alignment Plugin builds on our 3D expertise allowing multiple molecules to be aligned to each other and the Structural frameworks Plugin provides clustering capabilities, using various ring models and Bemis-Murcko. All Calculator Plugins are integrated and available throughout the JChem suite. For developers we launch new integration interfaces: JChem Web Services provide SOAP access to JChem, extending the environments that can integrate JChem (C#, .NET, Javascript, Perl, Python, etc). A new native .NET API is made available for direct (bridgeless) access to the JChem API from .NET. In the patent space we introduce new features for drawing and searching Markush structures, including support for homology groups and repeating units. Our Markush project works toward robust support for Chemical IP, including identification of overlap of Markush libraries without enumeration. Developments of core search features include a new chemical hashed fingerprint to improve search performance and added support for polymer storage and search. To freely evaluate ChemAxon's Marvin, JChem and Instant JChem or access our free academic package, please visit our website. Alex Alex Allardyce Marketing Dir. ChemAxon Ltd. Maramaros koz 3/A, Budapest, 1037, Hungary Tel: +361 453 0435 skype: alex_allardyce From owner-chemistry@ccl.net Thu Apr 16 02:57:01 2009 From: "aa aa%a%chemaxon.hu" To: CCL Subject: CCL: Program announcement and call for participants: ChemAxon's European UGM: 3-4 June, Budapest, Hungary Message-Id: <-39086-090415083013-2557-P3Weoib9jiqDrfB0LsGP+g_+_server.ccl.net> X-Original-From: aa Content-Type: multipart/alternative; boundary="------------090108050402050007090907" Date: Wed, 15 Apr 2009 13:31:16 +0200 MIME-Version: 1.0 Sent to CCL by: aa [aa:chemaxon.hu] This is a multi-part message in MIME format. --------------090108050402050007090907 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Please excuse cross postings. The program is now available for ChemAxon's 2009 European User Group Meeting which will be held on Wednesday and Thursday, June 3-4 at the Danubius Health Spa Resort on Margit Island in Budapest, Hungary. The meeting will preceded by a training day on June 2nd. Program: http://www.chemaxon.com/UGM/09/program.html The meeting will feature presentations from ChemAxon users, lightning presentations/exhibition from ChemAxon Partners and the latest updates on product developments, as well as discussion shaping future product development. Preceding the meeting will be an end user and developer training day on June 2nd, for beginner to advanced level users to become familiar with ChemAxon's toolkits and end user applications. As usual, we will have extensive social events for attendees to mix and enjoy. To find out more about the meeting and training day, register or submit a poster abstract (open until May 22nd) and view the program, please visit: http://www.chemaxon.com/UGM/09/ , for training day topics see: http://www.chemaxon.com/training/UGM0609.html . We look forward to welcoming you here. Alex *Confirmed presenters:* Ian Berry, Evotec Michael Dippolito, DeltaSoft Dimitar Hristozov, Eli Lilly László Molnár, Gedeon Richter Andy Mott, Contur Sorel Muresan, AstraZeneca Catherine Reisser, Evotec Josef Scheiber, Novartis Pharma Gert Thijs, Silicos Lutz Weber, OntoChem ChemAxon Partners participants (tbc) - see partner listing here: http://www.chemaxon.com/partners/integrators.html -- *Alex Allardyce* Marketing Dir. *ChemAxon* *Ltd*. Maramaros koz 3/A, Budapest, 1037, Hungary Tel: +361 453 0435 skype: alex_allardyce --------------090108050402050007090907 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Please excuse cross postings.

The program is now available for ChemAxon's 2009 European User Group Meeting which will be held on Wednesday and Thursday, June 3-4 at the Danubius Health Spa Resort on Margit Island in Budapest, Hungary. The meeting will preceded by a training day on June 2nd.

Program: http://www.chemaxon.com/UGM/09/program.html

The meeting will feature presentations from ChemAxon users, lightning presentations/exhibition from ChemAxon Partners and the latest updates on product developments, as well as discussion shaping future product development.

Preceding the meeting will be an end user and developer training day on June 2nd, for beginner to advanced level users to become familiar with ChemAxon's toolkits and end user applications.

As usual, we will have extensive social events for attendees to mix and enjoy.

To find out more about the meeting and training day, register or submit a poster abstract (open until May 22nd) and view the program, please visit: http://www.chemaxon.com/UGM/09/ , for training day topics see: http://www.chemaxon.com/training/UGM0609.html .

We look forward to welcoming you here.

Alex

Confirmed presenters:
Ian Berry, Evotec
Michael Dippolito, DeltaSoft
Dimitar Hristozov, Eli Lilly
László Molnár, Gedeon Richter
Andy Mott, Contur
Sorel Muresan, AstraZeneca
Catherine Reisser, Evotec
Josef Scheiber, Novartis Pharma
Gert Thijs, Silicos
Lutz Weber, OntoChem

ChemAxon Partners participants (tbc) - see partner listing here: http://www.chemaxon.com/partners/integrators.html

--
Alex Allardyce
Marketing Dir.
ChemAxon Ltd.
Maramaros koz 3/A, Budapest, 1037, Hungary
Tel: +361 453 0435
skype: alex_allardyce
--------------090108050402050007090907-- From owner-chemistry@ccl.net Thu Apr 16 05:24:01 2009 From: "Neha Gandhi n.gandhiau .. gmail.com" To: CCL Subject: CCL: Missing parameters for AMBER force field Message-Id: <-39087-090416052329-29320-gsdV3XHebrPatZRHza6LGw],[server.ccl.net> X-Original-From: "Neha Gandhi" Date: Thu, 16 Apr 2009 05:23:25 -0400 Sent to CCL by: "Neha Gandhi" [n.gandhiau.(_).gmail.com] Dear List, I am running simulations using amber ff. I am looking for angle parameters for CM-CT-N (amber atom types) where CM is the sp2 carbon in alkene, CT is sp3 carbon and N is sp2 nitrogen in amide group. Many thanks! From owner-chemistry@ccl.net Thu Apr 16 07:41:00 2009 From: "Mikolaj Feliks mikolaj.feliks%a%pwr.wroc.pl" To: CCL Subject: CCL: Missing parameters for AMBER force field Message-Id: <-39088-090416072447-32161-MT6U0O+Iomwm1tCkS/6kqg .. server.ccl.net> X-Original-From: Mikolaj Feliks Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 16 Apr 2009 12:48:45 +0200 MIME-Version: 1.0 Sent to CCL by: Mikolaj Feliks [mikolaj.feliks a pwr.wroc.pl] Hi, in case of missing parameters you can always take a look at GAFF and maybe even try to use antechamber to automatically adjust the parameteres for your molecule. Both of these you can find at http://ambermd.org/antechamber/antechamber.html Good luck!, mfx On Thu, Apr 16, 2009 at 05:23:25AM -0400, Neha Gandhi n.gandhiau .. gmail.com wrote: > > Sent to CCL by: "Neha Gandhi" [n.gandhiau.[].gmail.com] > Dear List, > > I am running simulations using amber ff. I am looking for angle parameters > for CM-CT-N (amber atom types) where CM is the sp2 carbon in alkene, CT is > sp3 carbon and N is sp2 nitrogen in amide group. > > Many thanks!> From owner-chemistry@ccl.net Thu Apr 16 09:14:00 2009 From: "Alexander Hoepker achoepker]*[gmail.com" To: CCL Subject: CCL:G: geometry optimization convergence problem Message-Id: <-39089-090416090912-27953-vcTZEDKhWLqd55fr9YW1UQ||server.ccl.net> X-Original-From: Alexander Hoepker Content-Type: multipart/alternative; boundary=000e0cd402ac1234bc0467abc4c2 Date: Thu, 16 Apr 2009 09:08:53 -0400 MIME-Version: 1.0 Sent to CCL by: Alexander Hoepker [achoepker^^^gmail.com] --000e0cd402ac1234bc0467abc4c2 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCL community, I am having difficulty with a particular geometry optimization using B3LYPlevel of theory using a 6-31G(d) basis set while constraining a bondlength using the ModRedundantkeyword in Gaussian. The geometry sequence energies drop nicely but then plateau at an average value while oscillating endlessly without ever converging. The Maximum and RMS Forces have converged whereas the Displacements have not. Would GDIIS help with this? Any suggestions would be very much appreciated. Thanks, Alexander Hoepker Cornell University Department of Chemistry and Chemical Biology --000e0cd402ac1234bc0467abc4c2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL community,

I am having difficulty with a particular g= eometry optimization using B3LYP level of theory using a 6-31G(d) basis set while con= straining a bondlength using the ModRedundant keyword in Gaussian. The geometry = sequence energies drop nicely but then plateau at an average value while os= cillating endlessly without ever converging. The Maximum and RMS Forces hav= e converged whereas the Displacements have not. Would GDIIS help with this?
Any suggestions would be very much appreciated.

Thanks,

Alexander Hoepker
Cornell Uni= versity
Department of Chemistry and Chemical Biology
--000e0cd402ac1234bc0467abc4c2-- From owner-chemistry@ccl.net Thu Apr 16 09:50:00 2009 From: "Syed Tarique Moin tarisyed!A!yahoo.com" To: CCL Subject: CCL:G: Optimization at MP4 level of the theory Message-Id: <-39090-090416094401-10597-Syki4vbhKk85DmoW2h2ghQ*_*server.ccl.net> X-Original-From: "Syed Tarique Moin" Date: Thu, 16 Apr 2009 09:43:58 -0400 Sent to CCL by: "Syed Tarique Moin" [tarisyed,yahoo.com] Dear CCl users, I m optimizing the carbon, hydrogen and oxygen containing cluster compounds. at the MP4 level of the theory using DZP basis set. I m getting the following error. Keywords #OPT MP4(SDTQ) SCF=MaxCycle=9999 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Error termination via Lnk1e in /usr/local/g03/l114.exe at Thu Apr 16 14:48:14 2009. Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Regards From owner-chemistry@ccl.net Thu Apr 16 10:31:00 2009 From: "=?gb2312?B?yqnBvA==?= shiliang/./mail.ustc.edu.cn" To: CCL Subject: CCL:G: geometry optimization convergence problem Message-Id: <-39091-090416102813-9538-6dtiy4uxCAkbua1JnR+NRg=-=server.ccl.net> X-Original-From: "=?gb2312?B?yqnBvA==?=" Content-Type: text/plain Date: Thu, 16 Apr 2009 22:28:54 +0800 Sent to CCL by: "=?gb2312?B?yqnBvA==?=" [shiliang]~[mail.ustc.edu.cn] Dear Alexander: Below methods might be helpful: 1. Change initial geometry according to the oscilliation situation by using Gaussview or other software. 2. Considering your PES might be flat, IOp(1/8=N) might take effect. (See Gaussian.com) As for GDIIS, I have not used it but Gaussian03 online manual writes: Recommemded for use with ... molecules with flat potential energy surfaces. Hope some method will work. Good luck! Liang Shi ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½: >From: "Alexander Hoepker achoepker]*[gmail.com" >Reply-To: "CCL Subscribers" >To: "Shi, Liang " >Subject: CCL:G: geometry optimization convergence problem >Date:Thu, 16 Apr 2009 09:08:53 -0400 > >Dear CCL community, >I am having difficulty with a particular geometry optimization using >B3LYPlevel of theory using a >6-31G(d) basis set while constraining a bondlength using the >ModRedundantkeyword in Gaussian. The geometry sequence energies drop >nicely but then >plateau at an average value while oscillating endlessly without ever >converging. The Maximum and RMS Forces have converged whereas the >Displacements have not. Would GDIIS help with this? >Any suggestions would be very much appreciated. > >Thanks, > >Alexander Hoepker >Cornell University >Department of Chemistry and Chemical Biology From owner-chemistry@ccl.net Thu Apr 16 11:38:00 2009 From: "Sebastian Kozuch kozuchs/a\yahoo.com" To: CCL Subject: CCL:G: geometry optimization convergence problem Message-Id: <-39092-090416113314-19318-LK//S3dymCmbGoThZKchsw*server.ccl.net> X-Original-From: Sebastian Kozuch Content-Type: multipart/alternative; boundary="0-1928449498-1239892360=:17518" Date: Thu, 16 Apr 2009 07:32:40 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [kozuchs^^yahoo.com] --0-1928449498-1239892360=:17518 Content-Type: text/plain; charset=us-ascii I've never tried GDIIS, but what sometimes work with flat potential surfaces is making small steps. You can write OPT(MAXSTEP=N), with N=5 or something like that (the default is N=30, equivalent to 0.3 Bohr). With this it's harder to oscillate around a minimum. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ..........Sebastian Kozuch........... xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ...The Lise Meitner-Minerva Center... .for Computational Quantum Chemistry. ...Hebrew University of Jerusalem.... .....kozuchs(_)yfaat.ch.huji.ac.il..... http://yfaat.ch.huji.ac.il/kozuch.htm xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ________________________________ > From: Alexander Hoepker achoepker]*[gmail.com To: "Kozuch, Sebastian " Sent: Thursday, April 16, 2009 4:08:53 PM Subject: CCL:G: geometry optimization convergence problem Dear CCL community, I am having difficulty with a particular geometry optimization using B3LYP level of theory using a 6-31G(d) basis set while constraining a bondlength using the ModRedundant keyword in Gaussian. The geometry sequence energies drop nicely but then plateau at an average value while oscillating endlessly without ever converging. The Maximum and RMS Forces have converged whereas the Displacements have not. Would GDIIS help with this? Any suggestions would be very much appreciated. Thanks, Alexander Hoepker Cornell University Department of Chemistry and Chemical Biology --0-1928449498-1239892360=:17518 Content-Type: text/html; charset=us-ascii
I've never tried GDIIS, but what sometimes work with flat potential surfaces is making small steps. You can write OPT(MAXSTEP=N), with N=5 or something like that (the default is N=30, equivalent to 0.3 Bohr). With this it's harder to oscillate around a minimum.
 
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
...The Lise Meitner-Minerva Center...
.for Computational Quantum Chemistry.
...Hebrew University of Jerusalem....
.....kozuchs(_)yfaat.ch.huji.ac.il.....
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx


From: Alexander Hoepker achoepker]*[gmail.com <owner-chemistry(_)ccl.net>
To: "Kozuch, Sebastian " <kozuchs(_)yahoo.com>
Sent: Thursday, April 16, 2009 4:08:53 PM
Subject: CCL:G: geometry optimization convergence problem

Dear CCL community,

I am having difficulty with a particular geometry optimization using B3LYP level of theory using a 6-31G(d) basis set while constraining a bondlength using the ModRedundant keyword in Gaussian. The geometry sequence energies drop nicely but then plateau at an average value while oscillating endlessly without ever converging. The Maximum and RMS Forces have converged whereas the Displacements have not. Would GDIIS help with this?
Any suggestions would be very much appreciated.

Thanks,

Alexander Hoepker
Cornell University
Department of Chemistry and Chemical Biology

--0-1928449498-1239892360=:17518-- From owner-chemistry@ccl.net Thu Apr 16 16:33:01 2009 From: "Alexander Hoepker achoepker:-:gmail.com" To: CCL Subject: CCL:G: tailored redundant internal coordinates Message-Id: <-39093-090416162718-7293-9T+6zVdGjObpWNsfrNtXYg++server.ccl.net> X-Original-From: Alexander Hoepker Content-Type: multipart/alternative; boundary=0016e64601e6ee52e50467b1759b Date: Thu, 16 Apr 2009 15:56:32 -0400 MIME-Version: 1.0 Sent to CCL by: Alexander Hoepker [achoepker~~gmail.com] --0016e64601e6ee52e50467b1759b Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCL community, My specific problem: Rotamers of diisopropyl groups (i-Pr)2 have become a troubling reality in numerous of my B3LYP geometry optimizations using Gaussian. It appears that the i-Pr groups cannot rotate past each other during the optimization presumably due to too high of a barrier. The optimizations therefore routinely misses rotamers of potentially lower energy. My question: Is it possible to redefine the redundant internal coordinates to include several key dihedral angles as structural parameters to more efficiently describe the i-Pr rotation. It has been suggested to me to use ModRedundant and simply add a structural parameter (such as bondlength, bondangle or dihedral angle) to the Z-Matrix. It would seem though, that this would only add parameters to the optimization process. By redefining the redundant internal coordinates while including the desired structural parameters, the geometry optimization may be improved. Could anybody comment on this and perhaps comment on software that would allow one to build user-defined redundant internal coordinates. Thanks in advance, Alexander Hoepker Cornell University Department of Chemistry and Chemical Biology --0016e64601e6ee52e50467b1759b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL community,

My specific problem: Rotamers of diisopropyl gro= ups (i-Pr)2 have become a troubling reality in numerous of my B3LYP geometry optimizations= using Gaussian. It appears that the i-Pr groups cannot rotate past each other d= uring the optimization presumably due to too high of a barrier. The optimiz= ations therefore routinely misses rotamers of potentially lower energy.
My quest= ion: Is it possible to redefine the redundant internal coordinates t= o include several key dihedral angles as structural parameters to more effi= ciently describe the i-Pr rotation. It has been suggested to me to use ModRedundant a= nd simply add a structural parameter (such as bondlength, bondangle or dihe= dral angle) to the Z-Matrix. It would seem though, that this would only add= parameters to the optimization process.=A0By redefining the redundant inte= rnal coordinates while including the desired structural parameters, the geo= metry optimization may be improved.

Could anybody comment on this and perhaps comment on so= ftware that would allow one to build user-defined redundant internal coordi= nates.

Thanks in advance,

Alexander Hoepker
Cornell University
Department of= Chemistry and Chemical Biology

--0016e64601e6ee52e50467b1759b-- From owner-chemistry@ccl.net Thu Apr 16 19:32:00 2009 From: "Brian Salter-Duke brian.james.duke^gmail.com" To: CCL Subject: CCL:G: Optimization at MP4 level of the theory Message-Id: <-39094-090416191239-14138-EQwFv3o0Kmc6bEgkcRRNCg+/-server.ccl.net> X-Original-From: Brian Salter-Duke Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 17 Apr 2009 08:41:05 +1000 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [brian.james.duke.:.gmail.com] Syed Tarique Moin tarisyed!A!yahoo.com wrote: > Sent to CCL by: "Syed Tarique Moin" [tarisyed,yahoo.com] > Dear CCl users, > > I m optimizing the carbon, hydrogen and oxygen containing cluster compounds. > at the MP4 level of the theory using DZP basis set. > I m getting the following error. Is this wise? Numerical optimisation with MP4 will take an enormous amount of time. How big is your molecule? Have you optimised it at MP2 and various DFT methods? Do they differ that much? > Keywords > > #OPT MP4(SDTQ) SCF=MaxCycle=9999 One a side issue, SCF=MaxCycle=9999 is a bad idea. If the SCF does not converge in say 100 cycles, it most likely will never converge. You would have other problems. Do not encourage the run to waste time. Brian. > > NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- > NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH > INITIALIZATION PASS > > > ************************************************ > ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > ************************************************ > > Error termination via Lnk1e in /usr/local/g03/l114.exe at Thu Apr 16 14:48:14 2009. > Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 > > Regards> > > From owner-chemistry@ccl.net Thu Apr 16 23:13:01 2009 From: "Tsung-Wen Yen peter308-x-gmail.com" To: CCL Subject: CCL: How to output basis orbital energy from DFT software? Message-Id: <-39095-090416224019-19771-6EjN11qAwBmu2aob/t292A^-^server.ccl.net> X-Original-From: "Tsung-Wen Yen" Date: Thu, 16 Apr 2009 22:40:15 -0400 Sent to CCL by: "Tsung-Wen Yen" [peter308 _ gmail.com] Dear CCL subscribers: I need to draw an electron density of state figure from my DFT simulations results on Ag13 cluster.I plan to work it from Mulliken Population Analysis, the following is some example datas: (I show only part of the data) ATOM # 1 ORBITAL ALPHA OCCUPATION 5s 0.0061 6s 0.3406 7s -.0419 4py 0.0827 4pz 0.0827 4px 0.0827 5py 0.7021 5pz 0.7021 5px 0.7021 6py 0.2155 6pz 0.2155 6px 0.2152 4d-2 0.7892 4d-1 0.7898 4d+0 0.7906 4d+1 0.7895 4d+2 0.7909 5d-2 0.1637 5d-1 0.1635 5d+0 0.1633 5d+1 0.1637 5d+2 0.1633 6d-2 0.0397 6d-1 0.0409 6d+0 0.0405 6d+1 0.0399 6d+2 0.0395 However, I dont have any information about the energy values of basis orbitals, such as "6d+10" or " 4s".Could you suggest me how to obtain those values from the dft program? I use "deMon2k" software by the way. Appreciated for your help and kindness. Best Regards Yen