From owner-chemistry@ccl.net Fri Feb 16 01:44:00 2007 From: "Jimmy Lawrence jlawrence[A]fuchinobe.oilfield.slb.com" To: CCL Subject: CCL: Summary: Drawing TS for QST2 calculations Message-Id: <-33618-070215203329-9276-5vYWSLDOSqIHEMNT+J1wWQ~~server.ccl.net> X-Original-From: Jimmy Lawrence Content-transfer-encoding: 7BIT Content-type: text/plain; charset=us-ascii Date: Fri, 16 Feb 2007 09:46:39 +0900 MIME-version: 1.0 Sent to CCL by: Jimmy Lawrence [jlawrence:fuchinobe.oilfield.slb.com] Hi everyone, I have a question on visualizing the output from MOPAC's DRC calculation. What kind of programs you use, and what are the steps to visualize the molecule movement over time ? Thank you in advance, Jimmy From owner-chemistry@ccl.net Fri Feb 16 02:27:01 2007 From: "Ding Xunlei dingxunlei^gmail.com" To: CCL Subject: CCL:G: about counterpoise calculation --summary Message-Id: <-33619-070215170230-7405-ojeTGSJ58dQiffzb3z0E2Q_+_server.ccl.net> X-Original-From: Ding Xunlei Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Thu, 15 Feb 2007 19:01:15 +0800 Mime-Version: 1.0 Sent to CCL by: Ding Xunlei [dingxunlei^^^gmail.com] Dear All, I post a question on counterpoise calculation in G03. Thanks to all for discussing with me, especial to Saman. And Douglas Fox give me a resolution, and he said: ------------------------0------------------------------ I feel your pain but the best suggestion here is to do the counterpoise correction manually. The Counterpoise keyword is convenient because it allows for geometry optimization but for an estimate of BSSE at the optimized geometry can be found from computing the 5 energies of AB, A, A', B and B' where the primes are the calculation in the full basis generated by marking the removed atoms as ghost. In the structure input you specify C-Bq X Y Z so that the C basis set is defined but the charge and electrons on the C atom are zeroed out. The you can use STABLE=OPT with this calculation as well on A, B and AB. I would also use GUESS=Read from the corresponding A or B calculation. Other emails about this discussion: -------------------------- 1 ------------------------------------ I am doing a calculation on the binding energy of AB. I need to calculate the BSSE, so I use counterpoise. It was found that stable=opt must be used to get the most stable wavefunction for all the three: AB, A, and B. How can I read the stabled wavefunctions in counterpoise calculation? Otherwise, the energies for AB,A,and B in counterpoise calculation are totally wrong and the BSSE energy < 0, which is obviously wrong. Thank you very much! Best regards, Ding --------------------------2-------------------------------------- Sent to CCL by: Saman Alavi [saman.alavi[#]nrc.ca] Hi Ding, Have you accounted for the small geometrical relaxation of the A and B fragments in the complex compared to the free structures? See the following references to account for this correction: S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996) or the reference below to show an application of this correction: S. Alavi and D. L. Thompson, J. Phys. Chem. A 108, 8801 (2004) regards, Saman ---------------------------3------------------------------- Sent to CCL by: Ding Xunlei [dingxunlei|-|gmail.com] Dear Saman, Thank you for your suggestion! In my calculation, the BSSE correction is calculated as E(A/with basis of AB)+E(B/with basis of AB)-E(A/with basis of A)-E(B/with basis of B), and the geometry in AB is used for both A and B in the above calculation. Best regards! Ding ------------------------4----------------------------- Hi Ding, Depending on how strong your A-B complex is, the geometric correction may be substantial. The correction is very simple to implement, as you can see in the articles I quoted and only requires extra single point calculations. best regards, Saman From owner-chemistry@ccl.net Fri Feb 16 04:15:00 2007 From: "Adlane sayede adlane.sayede_+_gmail.com" To: CCL Subject: CCL:G: Incomplete coordinate system Message-Id: <-33620-070216041235-16838-5MUfiH69YKE+0hQ91eyKPQ|,|server.ccl.net> X-Original-From: "Adlane sayede" Content-Type: multipart/alternative; boundary="----=_Part_6803_29521290.1171617138530" Date: Fri, 16 Feb 2007 10:12:18 +0100 MIME-Version: 1.0 Sent to CCL by: "Adlane sayede" [adlane.sayede:_:gmail.com] ------=_Part_6803_29521290.1171617138530 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear cclers, I am getting a recrurent G03 error during geometry optimization and I can't find any helping in G03 manuel and the ccl archives !!! My jobs stops with the following message : GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Use GDIIS/GDPIS optimizer. SLEqS1 Cycle: 5971 Max:0.470354E-08 RMS:0.398407E-09 Conv:0.311308E-10 Incomplete coordinate system. Try restarting with Geom=Check Guess=Read Opt=(ReadFC,NewRedundant) Incomplete coordinate system. Error termination via Lnk1e in /usr/oem/g03_D02/g03/l103.exe at Thu Feb 15 20:16:53 2007. Job cpu time: 0 days 0 hours 54 minutes 2.0 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 44 Scr= 2 Anyone help, pleas ??? Adlane ------=_Part_6803_29521290.1171617138530 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear cclers,

I am getting a recrurent G03 error during geometry optimization and  I can't find any helping in G03 manuel  and the  ccl archives !!!

My jobs stops with the following message :

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 SLEqS1 Cycle:  5971 Max:0.470354E-08 RMS:0.398407E-09 Conv:0.311308E-10
 Incomplete coordinate system.  Try restarting with
 Geom=Check Guess=Read Opt=(ReadFC,NewRedundant)
 Incomplete coordinate system.
 Error termination via Lnk1e in /usr/oem/g03_D02/g03/l103.exe at Thu Feb 15 20:16:53 2007.
 Job cpu time:  0 days  0 hours 54 minutes  2.0 seconds.
 File lengths (MBytes):  RWF=    110 Int=      0 D2E=      0 Chk=     44 Scr=      2

Anyone help, pleas ???

Adlane

------=_Part_6803_29521290.1171617138530-- From owner-chemistry@ccl.net Fri Feb 16 06:21:02 2007 From: "Patrick Pang skpang,ctimail.com" To: CCL Subject: CCL:G: create pdb file for DNA Message-Id: <-33621-070216045432-32461-13p+nQGW1Lzsg+fSkLjSBQ]-[server.ccl.net> X-Original-From: "Patrick Pang" Date: Fri, 16 Feb 2007 04:54:24 -0500 Sent to CCL by: "Patrick Pang" [skpang#,#ctimail.com] Dear all, I obtain an optimized structure of DNA after geometry optimization using G03, and its starting structure is a solution NMR structure recorded in pdb format. I want to compare the optimized structure with the solution NMR structure. However, I have no idea how to save the optimized structure into a pdb file. The atom sequence of the optimized structure is same as that of the solution NMR structure recorded in pdb file. Are there any methods and/or software assisting me to complete this task? Regards, Patrick Pang My e-mail address is: skpang(a)ctimail.com From owner-chemistry@ccl.net Fri Feb 16 08:21:01 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas-.-chem.elte.hu" To: CCL Subject: CCL:G: Incomplete coordinate system Message-Id: <-33622-070216053902-9989-5/dHvo0QIlmBEqULejzo2w(a)server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 16 Feb 2007 11:38:15 +0100 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas[a]chem.elte.hu] Dear Adlane, This is very likely a semiempirical optimization, where the "large" scheme is default, and the equations for the force and consequent step transformation are solved via an iterative method. (Farkas, Ö.; Schlegel, H. B. "Methods for geometry optimization of large molecules. I. An O(N-2) algorithm for solving systems of linear equations for the transformation of coordinates and forces", Journal of Chemical Physics 1998, 109, 7100-7104.) This cannot converge if the coordinate system is not well defined. If you get this message in the first step then the adviced way of restarting the job won't help at all. Could you send the structure to see why the automatically built coordinate system fails and how to correct it manually? Best wishes, Ödön On Fri, 2007-02-16 at 10:12 +0100, Adlane sayede adlane.sayede_ +_gmail.com wrote: > Dear cclers, > > I am getting a recrurent G03 error during geometry optimization and I > can't find any helping in G03 manuel and the ccl archives !!! > > My jobs stops with the following message : > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Use GDIIS/GDPIS optimizer. > SLEqS1 Cycle: 5971 Max:0.470354E-08 RMS:0.398407E-09 > Conv:0.311308E-10 > Incomplete coordinate system. Try restarting with > Geom=Check Guess=Read Opt=(ReadFC,NewRedundant) > Incomplete coordinate system. > Error termination via Lnk1e in /usr/oem/g03_D02/g03/l103.exe at Thu > Feb 15 20:16:53 2007. > Job cpu time: 0 days 0 hours 54 minutes 2.0 seconds. > File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= > 44 Scr= 2 > > Anyone help, pleas ??? > > Adlane > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Fri Feb 16 08:56:00 2007 From: "kalyan chaitanya pulipaka kalyanpulipaka|gmail.com" To: CCL Subject: CCL: query regarding Autodock Message-Id: <-33623-070216083528-15126-9KfvJ6fVAKbtShgOSzGcbw{:}server.ccl.net> X-Original-From: "kalyan chaitanya pulipaka" Date: Fri, 16 Feb 2007 08:35:24 -0500 Sent to CCL by: "kalyan chaitanya pulipaka" [kalyanpulipaka^^^gmail.com] dear all, iam working on autodock windows version...i have also installed cygwin iam able to -prepare the PDB file -prepare the Macromolecule -prepare the Ligand -prepare the gpf file and i have put all the above prepared files in same folder where the Autogrid3 executable is located and when iam launching the command of autogrid3 1. thru GUI 2. command line of cygwin (autogrid3 -p abc.gpf -i abc.glg &) in the first case iam not getting the output file (no maps or glg file) "it says autogrid3 is not recognised as an external or internal command" and some times nothing happens like no out put file no error nothing. in the second case it says "-p , command not found" please help me in this regard.. Thank you in advance kalyan.P From owner-chemistry@ccl.net Fri Feb 16 09:30:00 2007 From: "Tanja van Mourik tanja.vanmourik::st-andrews.ac.uk" To: CCL Subject: CCL:G: EPR on excited states Message-Id: <-33624-070216081001-8155-cOBquQuQpXRLm9QpGhPTDQ|a|server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 16 Feb 2007 12:40:37 +0000 MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [tanja.vanmourik,,st-andrews.ac.uk] Dear CCL'ers, One of my colleagues is interested in the calculation of EPR parameters in electronically excited molecules. Does anyone know if there are programs available that can do such calculations? I have seen publications using Dalton to compute EPR parameters. Can it handle excited states, and if so, with which methods? Can Gaussian do EPR? I cannot find much in the manual about this, but there is some hint on such calculations in the description of the Output keyword. Any hints are appreciated. Best wishes, Tanja -- ================================================================= Tanja van Mourik Royal Society University Research Fellow School of Chemistry, University of St. Andrews North Haugh, St. Andrews Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik===st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm ============================================================== ------------------------------------------------------------------ University of St Andrews Webmail: https://webmail.st-andrews.ac.uk From owner-chemistry@ccl.net Fri Feb 16 10:06:00 2007 From: "Orlin Blajiev Orlin.Blajiev^^vub.ac.be" To: CCL Subject: CCL:G: Density of states Message-Id: <-33625-070216041724-17911-pHDsReG8D4F4ySgQbhdLdQ],[server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 16 Feb 2007 09:29:17 +0100 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [Orlin.Blajiev]-[vub.ac.be] Hi, Could you please let me know if there is a ready program or haw such can be written in order to plot Density of states from Gaussian and Gamess calculations. I would like to have not only the total DOS, but that one per atom and per s,p,d.. states. Thank you Olrin Blajiev -- ECASIA '07 will take place in Brussels > From 9th to 14th September 2007 http://www.ecasia07.be/ Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Fri Feb 16 10:41:00 2007 From: "Orlin Blajiev Orlin.Blajiev[a]vub.ac.be" To: CCL Subject: CCL:G: Density of States Message-Id: <-33626-070216084557-19303-qfUGCOLI1iHSLV2QOPitVw],[server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 16 Feb 2007 14:45:54 +0100 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [Orlin.Blajiev]*[vub.ac.be] Hi, Could you please let me know if there is a ready program or haw such can be written in order to plot Density of states from Gaussian and Gamess calculations. I would like to have not only the total DOS, but that one per atom and per s,p,d.. states. Thank you Olrin Blajiev -- Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Fri Feb 16 11:16:01 2007 From: "taye beyene beyene sene3095:yahoo.com" To: CCL Subject: CCL:G: Incomplete coordinate system Message-Id: <-33627-070216091741-8267-blmwIXlZWwMdPzxhHfSJ2w:+:server.ccl.net> X-Original-From: taye beyene beyene Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-489159268-1171635445=:7939" Date: Fri, 16 Feb 2007 06:17:25 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: taye beyene beyene [sene3095[*]yahoo.com] --0-489159268-1171635445=:7939 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit please send the input and out put data then we can check where your problem is, the message is showing that there is an error on the structure of your cpd. Taye. "Adlane sayede adlane.sayede_+_gmail.com" wrote: Dear cclers, I am getting a recrurent G03 error during geometry optimization and I can't find any helping in G03 manuel and the ccl archives !!! My jobs stops with the following message : GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Use GDIIS/GDPIS optimizer. SLEqS1 Cycle: 5971 Max:0.470354E-08 RMS:0.398407E-09 Conv:0.311308E-10 Incomplete coordinate system. Try restarting with Geom=Check Guess=Read Opt=(ReadFC,NewRedundant) Incomplete coordinate system. Error termination via Lnk1e in /usr/oem/g03_D02/g03/l103.exe at Thu Feb 15 20:16:53 2007. Job cpu time: 0 days 0 hours 54 minutes 2.0 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 44 Scr= 2 Anyone help, pleas ??? Adlane --------------------------------- Looking for earth-friendly autos? Browse Top Cars by "Green Rating" at Yahoo! Autos' Green Center. --0-489159268-1171635445=:7939 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
please send the input and out put data then we can check where your problem is, the message is showing that there is an error on the structure of your cpd.
Taye.

"Adlane sayede adlane.sayede_+_gmail.com" <owner-chemistry*ccl.net> wrote:
Dear cclers,

I am getting a recrurent G03 error during geometry optimization and  I can't find any helping in G03 manuel  and the  ccl archives !!!

My jobs stops with the following message :

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Use GDIIS/GDPIS optimizer.
 SLEqS1 Cycle:  5971 Max:0.470354E-08 RMS:0.398407E-09 Conv:0.311308E-10
 Incomplete coordinate system.  Try restarting with
 Geom=Check Guess=Read Opt=(ReadFC,NewRedundant)
 Incomplete coordinate system.
 Error termination via Lnk1e in /usr/oem/g03_D02/g03/l103.exe at Thu Feb 15 20:16:53 2007.
 Job cpu time:  0 days  0 hours 54 minutes  2.0 seconds.
 File lengths (MBytes):  RWF=    110 Int=      0 D2E=      0 Chk=     44 Scr=      2

Anyone help, pleas ???

Adlane


Looking for earth-friendly autos?
Browse Top Cars by "Green Rating" at Yahoo! Autos' Green Center. --0-489159268-1171635445=:7939-- From owner-chemistry@ccl.net Fri Feb 16 14:39:00 2007 From: "Peter Gannett pgannett]_[hsc.wvu.edu" To: CCL Subject: CCL:G: create pdb file for DNA Message-Id: <-33629-070216141815-5506-8p3/62L4ZFLtKBdTWfs0pA#server.ccl.net> X-Original-From: "Peter Gannett" Content-Type: multipart/alternative; boundary="=__PartFDD960CF.0__=" Date: Fri, 16 Feb 2007 10:16:47 -0500 Mime-Version: 1.0 Sent to CCL by: "Peter Gannett" [pgannett|*|hsc.wvu.edu] --=__PartFDD960CF.0__= Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Patrick: If you just need a file conversion then babel should take care of it... http://openbabel.sourceforge.net/wiki/Get_Open_Babel Pete >>> "Patrick Pang skpang,ctimail.com" 2/16/2007 4:54 AM >>> Sent to CCL by: "Patrick Pang" [skpang#,#ctimail.com] Dear all, I obtain an optimized structure of DNA after geometry optimization using G03, and its starting structure is a solution NMR structure recorded in pdb format. I want to compare the optimized structure with the solution NMR structure. However, I have no idea how to save the optimized structure into a pdb file. The atom sequence of the optimized structure is same as that of the solution NMR structure recorded in pdb file. Are there any methods and/or software assisting me to complete this task? Regards, Patrick Pang My e-mail address is: skpang[A]ctimail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml( http://www.ccl.net/ )http://www.ccl.net/spammers.txt--=__PartFDD960CF.0__= Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: HTML
Patrick:
 
If you just need a file conversion then babel should take care of it...
 
 
Pete

>>> "Patrick Pang skpang,ctimail.com" <owner-chemistry=ccl.net> 2/16/2007 4:54 AM >>>

Sent to CCL by: "Patrick  Pang" [skpang#,#ctimail.com]
Dear all,

I obtain an optimized structure of DNA after geometry optimization using G03, and its starting structure is a solution NMR structure recorded in pdb format.

I want to compare the optimized structure with the solution NMR structure.  However, I have no idea how to save the optimized structure into a pdb file.  The atom sequence of the optimized structure is same as that of the solution NMR structure recorded in pdb file.

Are there any methods and/or software assisting me to complete this task?

Regards,

Patrick Pang
My e-mail address is: skpang[A]ctimail.com


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--=__PartFDD960CF.0__=-- From owner-chemistry@ccl.net Fri Feb 16 15:40:01 2007 From: "Christos Kefalidis kefalidi*_*chem.auth.gr" To: CCL Subject: CCL:G: Density of States Message-Id: <-33630-070216144717-12076-PX4v3C/TQ73VJoZ2nhSmPw::server.ccl.net> X-Original-From: Christos Kefalidis Content-Type: multipart/alternative; boundary=Apple-Mail-1-72581541 Date: Fri, 16 Feb 2007 21:15:09 +0200 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Christos Kefalidis [kefalidi[a]chem.auth.gr] --Apple-Mail-1-72581541 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed Hi Orlin, One of the best programs for DOS is the AOMix program by Gorelsky. =20 The website is http://www.sg-chem.net. You can take plots of OPDOS (Overlap Population Density of States) =20 and Partial and Total Density of States spectrums as well. And the best thing is that it is a very user-friendly program. =20 However you have to buy it in order to be able to use it. I hope this will help, Christos Christos E. Kefalidis, PhD Candidate, Research Group of Prof. Tsipis, Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, GREECE On 16 =CE=A6=CE=B5=CE=B2 2007, at 3:45 =CE=9C=CE=9C, Orlin Blajiev = Orlin.Blajiev[a]=20 vub.ac.be wrote: > > Sent to CCL by: Orlin Blajiev [Orlin.Blajiev]*[vub.ac.be] > Hi, > > Could you please let me know if there is a ready program or haw =20 > such can be written in order to plot Density of states from =20 > Gaussian and Gamess calculations. I would like to have not only the =20= > total DOS, but that one per atom and per s,p,d.. states. > > Thank you > > Olrin Blajiev > > --=20 > > Orlin Blajiev > Department of Metallurgy, Electrochemistry and Materials Science > Faculty of Applied Science Vrije Universiteit Brussel > Pleinlaan 2, B-1050 Brussels > Belgium > > tel.: 32-(0)2-6293538 > fax : 32-(0)2-6293200 > > > > -=3D This is automatically added to each message by the mailing =20 > script =3D- > To recover the email address of the author of the message, please =20 > changehttp://www.ccl.net/chemistry/=20 > sub_unsub.shtmlConferences: http://server.ccl.net/=20 > chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: =20 > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=20 > +-+-+ > --Apple-Mail-1-72581541 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8 Hi Orlin,

One of the best programs for DOS = is the AOMix program by Gorelsky. The website is=C2=A0http://www.sg-chem.net.
You = can take plots of OPDOS (Overlap Population Density of States) and = Partial and Total Density of States spectrums as well.
And = the best thing is that it is a very user-friendly program. However you = have to buy it in order to be able to use it.

I hope this will = help,

Christos



Christos E. Kefalidis,
PhD Candidate,
Research Group of Prof. Tsipis,
Laboratory of Applied Quantum = Chemistry,
Department of = Chemistry,
Aristotle = University of Thessaloniki,
GREECE


On 16 =CE=A6=CE=B5=CE=B2 = 2007, at 3:45 =CE=9C=CE=9C, Orlin Blajiev Orlin.Blajiev[a]vub.ac.be = wrote:


Sent to CCL by: Orlin Blajiev = [Orlin.Blajiev]*[vub.ac.be]
Hi,

Could = you please let me know if there is a ready program or haw such can be = written in order to plot Density of states from Gaussian and Gamess = calculations. I would like to have not only the total DOS, but that one = per atom and per s,p,d.. states.

Thank you

Olrin = Blajiev

--=C2=A0

Orlin = Blajiev
Department of Metallurgy, = Electrochemistry and Materials Science
Faculty = of Applied Science Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium

tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200



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