From owner-chemistry@ccl.net Sat Mar 31 01:43:01 2012 From: "Laurence Cuffe cuffe:me.com" To: CCL Subject: CCL: remote computational chemistry computer access Message-Id: <-46608-120330170350-20837-1uPJ2Vd5O2A4mhgKxk7buw-$-server.ccl.net> X-Original-From: Laurence Cuffe Content-type: multipart/alternative; boundary="Boundary_(ID_ZGWE2Tzb3Hne+whGFuGoZg)" Date: Fri, 30 Mar 2012 22:03:33 +0100 MIME-version: 1.0 Sent to CCL by: Laurence Cuffe [cuffe###me.com] --Boundary_(ID_ZGWE2Tzb3Hne+whGFuGoZg) Content-type: text/plain; charset=utf-8 Content-transfer-encoding: quoted-printable Sent from an iPad,=20 On 30 Mar 2012, at 20:14, "Mart=C3=ADn Lavecchia lavecchia]-[gmail.com" wrote: > Hi Raphael, > an option is TeamViewer, http://www.teamviewer.com. It is free, easy to se= tup and works even behind a firewall. > but if you can open ports, I recomend SSH. > best regards >=20 > Mart=C3=ADn Lavecchia >=20 > Centro de Qu=C3=ADmica Inorg=C3=A1nica > Universidad Nacional de La Plata - CONICET > Argentina >=20 It will depend on the program you are using, but if you can drive it from th= e command line than sash is the way to go. If you are travelling with a netb= ook or laptop running windows, you may want to install putty and test it bef= ore you go. I have fond memories of running jobs back in Ireland from a web K= ate in katmandu. All the best Laurence Cuffe >=20 >=20 > 2012/3/30 raphael martinez raphaelmartinez1983-.-gmail.com > Hello everyone,=20 > I am not a computer geek, but I have a decent desktop computer running cou= ple of computational chemistry calculations. The computer has ubuntu install= ed. I will be away from my office couple of weeks and I wish I could keep do= ing my calculations while I am away. can anyone recommend me a good way to h= ave remote access to my computer in order for me to keep submitting my calcu= lations? could be free or paid software, I just want to be able to acess the= computer, check on the calculation, and submit new ones if necessary. I wou= ld say that graphical access would be nice, but not necessary, I guess. Than= ks in advance for all the suggestions. >=20 > All best >=20 > Raphael >=20 --Boundary_(ID_ZGWE2Tzb3Hne+whGFuGoZg) Content-type: text/html; charset=utf-8 Content-transfer-encoding: quoted-printable


Sent from an iPad,=  

On 30 Mar 2012, at 20:14, "Mart=C3=ADn Lavecchia lavecc= hia]-[gmail.com"<owner-chemist= ry(~)ccl.net> wrote:

=
Hi Raphael,
an option is TeamViewer, http://www.teamviewer.com. It is free, easy to setup and works ev= en behind a firewall.
but if you can open ports, I recomend SSH.
best r= egards

Mart=C3=ADn Lavecchia

Centro de Qu=C3=ADmica Inorg=C3=A1nica
U= niversidad Nacional de La Plata - CONICET
Argentina

It will depend on the program you are using, but if you can drive it fr= om the command line than sash is the way to go. If you are travelling with a= netbook or laptop running windows, you may want to install putty and test i= t before you go. I have fond memories of running jobs back in Ireland from a= web Kate in katmandu.
All the best
Laurence Cuffe


2012/3/30 raphael m= artinez raphaelmartinez1983-.-gmail.com <owner-chemis= try[A]ccl.net>
Hello everyone,
I am not a computer geek, b= ut I have a decent desktop computer running couple of computational chemistr= y calculations. The computer has ubuntu installed. I will be away from my of= fice couple of weeks and I wish I could keep doing my calculations while I a= m away. can anyone recommend me a good way to have remote access to my compu= ter in order for me to keep submitting my calculations? could be free or pai= d software, I just want to be able to acess the computer, check on the calcu= lation, and submit new ones if necessary. I would say that graphical access w= ould be nice, but not necessary, I guess. Thanks in advance for all the sugg= estions.

All best

Raphael

= --Boundary_(ID_ZGWE2Tzb3Hne+whGFuGoZg)-- From owner-chemistry@ccl.net Sat Mar 31 02:18:00 2012 From: "immanuel Feng immanuelsvera**gmail.com" To: CCL Subject: CCL: about usage of "mixed" with pseudo potential in NMR calculation Message-Id: <-46609-120330194046-22279-8NTTzATiSW/akUrf4lgNMA#server.ccl.net> X-Original-From: "immanuel Feng" Date: Fri, 30 Mar 2012 19:40:40 -0400 Sent to CCL by: "immanuel Feng" [immanuelsvera=gmail.com] Dear all, I am using nmr=(giao,spinspin,mixed) b3lyp/genecp scf=tight integral= (grid=ultrafine) to perform a mixed two step calculation of j couplings. The system has a Pt atom, for which I use pseudo potential lanl2dz, so the input goes like: #p nmr=(giao,spinspin,mixed) b3lyp/genecp scf=tight integral= (grid=ultrafine) ....... 0 1 molecule structure -C -H -O -N 6-311+G(d,p) **** -Pt lanl2dz **** -Pt F 1 1.00 0.9930000000D+00 0.1000000000D+01 **** -Pt lanl2dz and the output error is Pseudo-potential data read from chk file. Unrecognized value of NGIC in SetDat. Error termination via Lnk1e in /home/dbchem/mapete/chem/g09-A.02-ifort- static/g09/l301.exe at Wed Mar 28 23:04:04 2012. it seems the second step goes wrong when trying to read pseudo potential > from the chk file. And if I just remove the "mixed" option, it goes right. Has anyone encountered the similar problem? thank you very much! Immanuel From owner-chemistry@ccl.net Sat Mar 31 04:32:00 2012 From: "Sebastian Kozuch kozuchs-*-yahoo.com" To: CCL Subject: CCL: =?utf-8?B?4oCcQmVzdOKAnSBhdG9taWMgY2hhcmdlIG1vZGVs?= Message-Id: <-46610-120331040024-12690-1b0gFmq+9LKAduNV6os+8g..server.ccl.net> X-Original-From: Sebastian Kozuch Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Sat, 31 Mar 2012 01:00:16 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [kozuchs^yahoo.com] Dear all, I've just read the article "What is the “best” atomic charge model to describe through-space charge-transfer excitations?" (Phys. Chem. Chem. Phys., 2012, 14, 5383) My question is quite traditional: Is there any atomic charge model (Mulliken, Lowdin, Bader, NPA, etc) that can give reliable results on a wide variety of properties? It is known that absolute charge values are useless, but at least a method that provides consistent relative would be nice. I had too many bad experiences trying to understand the charges on complexes with several partition schemes. I know that several books already discussed this, and I'm sure this is not the first time this is asked in CCL, but I would like to know the "state of the art" opinion from the people that deal with this professionally. Best, Sebastian From owner-chemistry@ccl.net Sat Mar 31 07:58:00 2012 From: "Christopher Cramer cramer|*|umn.edu" To: CCL Subject: CCL: =?windows-1252?Q?Re=3A_CCL=3A_=93Best=94_atomic_charge_model?= Message-Id: <-46611-120331075417-4496-RPaueXYMWd4vrqJv/+q6ug#server.ccl.net> X-Original-From: Christopher Cramer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Sat, 31 Mar 2012 06:54:06 -0500 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Christopher Cramer [cramer:+:umn.edu] Sebastian, I might say that the question, "What is the best partial atomic charge model?" is in some sense incomplete -- or at least open to faith-based responses, as there is no universally accepted measure of "best". A more complete formulation would be, "What is the best partial atomic charge model to [do something that can be quantitatively asessed]?" (much as the paper you cite below emphasized through its title). In our own work, we've taken [do something that can be quantitatively asessed] to be "reproduce the correct molecular electric dipole moment through distributed monopoles" and that has led to the CMx series of charge models, the most recent one of which was published as Marenich, A. V.; Jerome, S. V.; Cramer, C. J.; Truhlar, D. G. "Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases" J. Chem. Theor. Comput. 2012, 8, 527 (doi:10.1021/ct200866d). But, in spite of conventional partisanship, I would certainly accept that other charge models might have greater utility for other purposes to which they are planned to be put. Best regards, Chris On Mar 31, 2012, at 3:00 AM, Sebastian Kozuch kozuchs-*-yahoo.com wrote: > > Sent to CCL by: Sebastian Kozuch [kozuchs^yahoo.com] > Dear all, > I've just read the article "What is the best atomic charge model to describe through-space charge-transfer excitations?" (Phys. Chem. Chem. Phys., 2012, 14, 5383) > My question is quite traditional: Is there any atomic charge model (Mulliken, Lowdin, Bader, NPA, etc) that can give reliable results on a wide variety of properties? It is known that absolute charge values are useless, but at least a method that provides consistent relative would be nice. I had too many bad experiences trying to understand the charges on complexes with several partition schemes. > > I know that several books already discussed this, and I'm sure this is not the first time this is asked in CCL, but I would like to know the "state of the art" opinion from the people that deal with this professionally. > > Best, > Sebastian> > -- Christopher J. Cramer Elmore H. Northey Professor University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 Mobile: (952) 297-2575 email: cramer..umn.edu twitter: ..ChemProfCramer http://pollux.chem.umn.edu (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition") From owner-chemistry@ccl.net Sat Mar 31 11:06:00 2012 From: "harish sankar hariaimar(_)gmail.com" To: CCL Subject: CCL: Possible questions? Message-Id: <-46612-120331045256-1788-sPFEEi2AzN259x+gsXAKzg(0)server.ccl.net> X-Original-From: harish sankar Content-Type: multipart/alternative; boundary=f46d043c8070d21d1d04bc8614a8 Date: Sat, 31 Mar 2012 14:22:47 +0530 MIME-Version: 1.0 Sent to CCL by: harish sankar [hariaimar[]gmail.com] --f46d043c8070d21d1d04bc8614a8 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable :) :) cheers to that 2012/3/30 J=FCrgen Gr=E4fenstein jurgen##chalmers.se > > Sent to CCL by: =3D?iso-8859-1?Q?J=3DFCrgen_Gr=3DE4fenstein?=3D [jurgen+*= + > chalmers.se] > Dear Sanjay, > > Have you made sure that none of the candidates is a CCL subscriber? :-) > > Best regards, > J=FCrgen > > On Mar 29, 2012, at 6:39 PM, Sanjay Bharathwaj computationalchemist.:. > gmail.com wrote: > > > Dear All, > > > > I have been invited recently to conduct a > > job interview based on computational chemistry > > for a start-up company where the role is to conduct research > > based on computational techniques. > > > > I have something on my mind, but i would like you all to > > share possible technical questions in computational chemistry, that one > > can use to handle PHD candidates. (apart from asking them to explain > their work) > > > > Thanks in Advance > > Dr. Sanjay., > > > > -- > > Regards, > > Dr. Sanjay Bharathwaj Kumar, > > Dharmendra Institute of Technology, > > India. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --f46d043c8070d21d1d04bc8614a8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable :) :) cheers to that

2012/3/30 J=FCrgen = Gr=E4fenstein jurgen##chalmers.se <owner-chemistry- -= ccl.net>

Sent to CCL by: =3D?iso-8859-1?Q?J=3DFCrgen_Gr=3DE4fenstein?=3D [jurgen+*+<= a href=3D"http://chalmers.se" target=3D"_blank">chalmers.se]
Dear Sanjay,

Have you made sure that none of the candidates is a CCL subscriber? :-)

Best regards,
J=FCrgen

On Mar 29, 2012, at 6:39 PM, Sanjay Bharathwaj computationalchemist.:.gmail.com wrote:

> Dear All,
>
> I have been invited recently to conduct a
> job interview based on computational chemistry
> for a start-up company where the role is to conduct research
> based on computational techniques.
>
> I have something on my mind, but i would like you all to
> share possible technical questions in computational chemistry, that on= e
> can use to handle PHD candidates. (apart from asking them to explain t= heir work)
>
> Thanks in Advance
> Dr. Sanjay.,
>
> --
> Regards,
> Dr. Sanjay Bharathwaj Kumar,
> Dharmendra Institute of Technology,
> India.



-=3D This is automatically added to each message by the mailing script =3D-=
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--f46d043c8070d21d1d04bc8614a8-- From owner-chemistry@ccl.net Sat Mar 31 11:41:00 2012 From: "K.Radacki K.Radacki[#]uni-wuerzburg.de" To: CCL Subject: CCL: MOs in top_grid Message-Id: <-46613-120331082423-4715-00+5D6OhRlu+O02GL9qfaw],[server.ccl.net> X-Original-From: "K.Radacki" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 31 Mar 2012 14:24:03 +0200 MIME-Version: 1.0 Sent to CCL by: "K.Radacki" [K.Radacki ~~ uni-wuerzburg.de] On 3/30/2012 3:08 PM, Cristina Ramirez farmramireza/yahoo.com.ar wrote: > Sent to CCL by: "Cristina Ramirez" [farmramirez-#-yahoo.com.ar] > Good morning. I'm using Topmod to calculate the ELF, and at the "top_grid" step I get this message: "number of molecular orbitals too large. set maxorb to 389 and recompile". > 389 is my system's number of MOs. > Can anyone tell me where should I change this maxorb comand? It's not on the makefile or the runtest file. > Thank you very much for any help. in param.inc file change the line below parameter (maxorb=600, maxatoms=200, maxcell=64481201) chhers, kris > > Cristina > farmramirez(~)yahoo.com.ar > From owner-chemistry@ccl.net Sat Mar 31 12:16:00 2012 From: "Hoa Thi My Pham hoahoa9h * gmail.com" To: CCL Subject: CCL:G: find the binding energy by gaussian Message-Id: <-46614-120331110804-9009-hdN1LSKqVTWH+277rHtkfQ##server.ccl.net> X-Original-From: "Hoa Thi My Pham" Date: Sat, 31 Mar 2012 11:08:01 -0400 Sent to CCL by: "Hoa Thi My Pham" [hoahoa9h*gmail.com] Dear sir, I'm Hoa, VietNam I have a problem when using gaussian Can I use gaussian to find binding energy? I don't know to do this. Thanks for help From owner-chemistry@ccl.net Sat Mar 31 20:20:01 2012 From: "cristina ramirez farmramirez,yahoo.com.ar" To: CCL Subject: CCL: MOs in top_grid Message-Id: <-46615-120331200701-22473-iM9bJ+Tcx8fz3SgFPJj/4A],[server.ccl.net> X-Original-From: cristina ramirez Content-Type: multipart/alternative; boundary="1969410512-1874488275-1333238789=:75454" Date: Sat, 31 Mar 2012 17:06:29 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: cristina ramirez [farmramirez::yahoo.com.ar] --1969410512-1874488275-1333238789=:75454 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Thank u very much 4 your help=0ASincerely=0ACris=0A=0A=0A=A0=0ADra. Ramirez= Cristina L.=0AGrupo de Dispositivos Moleculares=0ADpto. de Qu=EDmica; FCEy= N.=0AUniversidad Nacional de Mar del Plata=0ADean Funes 3350. (B7602AYL)=0A= Mar del Plata. ARGENTINA=0AT.E: #54 0223 4756167=0A=0A=0A__________________= ______________=0A De: K.Radacki K.Radacki[#]uni-wuerzburg.de =0APara: "Ramirez, Cristina " = =0AEnviado: s=E1bado, 31 de marzo de 2012 9:24=0AAsunto: CCL: MOs in top_g= rid=0A =0A=0ASent to CCL by: "K.Radacki" [K.Radacki ~~ uni-wuerzburg.de]=0A= On 3/30/2012 3:08 PM, Cristina Ramirez farmramireza/yahoo.com.ar wrote:=0A>= Sent to CCL by: "Cristina=A0 Ramirez" [farmramirez-#-yahoo.com.ar]=0A> Goo= d morning. I'm using Topmod to calculate the ELF, and at the "top_grid" ste= p I get this message: "number of molecular orbitals too large. set maxorb t= o 389 and recompile".=0A> 389 is my system's number of MOs.=0A> Can anyone = tell me where should I change this maxorb comand? It's not on the makefile = or the runtest file. =0A> Thank you very much for any help.=0A=0Ain param.i= nc file change the line below=0Aparameter (maxorb=3D600, maxatoms=3D200, ma= xcell=3D64481201)=0A=0A=0Achhers, kris=0A>=0A> Cristina=0A> farmramirez(~)y= ahoo.com.ar=0A>=0A=0A=0A=0A-=3D This is automatically added to each message= by the mailing script =3D-=0ATo recover the email address of the author of= the message, please change=0Athe strange characters on the top line to the= \a/ sign. You can also=0Alook up the X-Original-From: line in the mail heade= r.=0A=0A=0A=A0 =A0 =A0 http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: = CHEMISTRY-REQUEST\a/ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/c= cl/send_ccl_message=0A=0A=0A=A0 =A0 =A0 http://www.c= cl.net/chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: h= ttp://www.ccl.net=0A=0A=0AConferences: http://= server.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Messages: h= ttp://www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces= from CCL with 5.7.1 error, check:=0A=A0 =A0 =A0 http://www.ccl.net/spammer= s.txt=0A=0A--1969410512-1874488275-1333238789=:75454 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Thank u very much 4 y= our help
Sincerely
Cris
 
Dra.= Ramirez Cristina L.
Grupo de Dispositivos = Moleculares
Dpto. de Qu=EDmica; FCEyN.
Universidad Nacional de Mar del Plata
Dean Funes 3350. (B7602AYL)
Mar del Plata. ARGENTINA
T.E: #54 02= 23 4756167

De: K.Radacki K.Radacki[#]uni-wuerz= burg.de <owner-chemistry\a/ccl.net>
Para: "Ramirez, Cristina " <farmramirez\a/yahoo.= com.ar>
Enviado: s= =E1bado, 31 de marzo de 2012 9:24
Asunto: CCL: MOs in top_grid


Sent to= CCL by: "K.Radacki" [K.Radacki ~~ uni-wuerzburg.de]
On 3/30/2012 3:08 P= M, Cristina Ramirez farmramireza/yahoo.com.ar wrote:
> Sent to CCL by= : "Cristina  Ramirez" [farmramirez-#-yahoo.com.ar]
> Good mornin= g. I'm using Topmod to calculate the ELF, and at the "top_grid" step I get = this message: "number of molecular orbitals too large. set maxorb to 389 an= d recompile".
> 389 is my system's number of MOs.
> Can anyone = tell me where should I change this maxorb comand? It's not on the makefile = or the runtest file.
> Thank you very much for any help.

in par= am.inc file change the line below
parameter (maxorb=3D600, maxatoms=3D20= 0, maxcell=3D64481201)


chhers, kris
>
> Cristina
= > farmramirez(~)yahoo.com.ar
>



-=3D This is automat= ically added to each message by the mailing script =3D-
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look up the X-Origin= al-From: line in the mail header.

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--1969410512-1874488275-1333238789=:75454-- From owner-chemistry@ccl.net Sat Mar 31 21:53:00 2012 From: "Evan Moore egmoore|*|uq.edu.au" To: CCL Subject: CCL:G: Error termination via Lnk1e in C:\G03W\l914.exe Message-Id: <-46616-120331112521-12219-oaST1ZfkIX5ERrKFo8gb9g.:.server.ccl.net> X-Original-From: "Evan Moore" Date: Sat, 31 Mar 2012 11:25:13 -0400 Sent to CCL by: "Evan Moore" [egmoore . uq.edu.au] Dear CCL members, I am trying to do a TD-DFT electronic structure calculation with Gaussian03. I have optimised the geometry with no problems using B3LYP/LANL2DZ. When I submit the following; %chk=C:\G03W\jobs\Ru_Lig_elec_5.chk %mem=64MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ------------------------------------------------------- # td=(50-50,nstates=20) b3lyp/lanl2dz geom=connectivity ------------------------------------------------------- the calculation runs for several hours... but then crashes with the following error; Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -2820.84143179 A.U. after 22 cycles Convg = 0.9297D-08 -V/T = 2.0283 S**2 = 0.0000 ExpMin= 2.50D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 44. Range of M.O.s used for correlation: 68 707 NBasis= 707 NAE= 233 NBE= 233 NFC= 67 NFV= 0 NROrb= 640 NOA= 166 NOB= 166 NVA= 474 NVB= 474 **** Warning!!: The largest alpha MO coefficient is 0.11978106D+02 **** Warning!!: The smallest alpha delta epsilon is 0.62379468D-01 Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 160 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 MSek= 160 requested MaxMI= 200 MaxDav= 320. Error termination via Lnk1e in C:\G03W\l914.exe at Mon Mar 19 15:22:57 2012. Job cpu time: 0 days 4 hours 23 minutes 40.0 seconds. File lengths (MBytes): RWF= 863 Int= 0 D2E= 0 Chk= 12 Scr= 1 Can anyone help? I have tried with B3LYP/321g, but the same error... Best Regards, Evan Moore egmoore ~~ uq.edu.au From owner-chemistry@ccl.net Sat Mar 31 22:28:00 2012 From: "Thomas Manz thomasamanz^_^gmail.com" To: CCL Subject: CCL: =?windows-1252?Q?Re=3A_CCL=3A_Re=3A_CCL=3A_=93Best=94_atomic_charge_model?= Message-Id: <-46617-120331220858-23519-wlj79LMFI3trGquUo5V6aQ*_*server.ccl.net> X-Original-From: Thomas Manz Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Sat, 31 Mar 2012 22:08:51 -0400 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz^gmail.com] Hi, Some of you may be interested in a recent charge assignment method developed by myself and David Sholl. This method uses ab initio electron densities for a non-periodic or periodic system as input and computes net atomic charges, atomic spin moments, and atomic dipole and quadrupole moments. The main objective of the method is to simultaneously reproduce the chemical states of atoms in a material and the electrostatic potential surrounding the material. So far, it has been primarily used for the development of forcefields for modeling gas adsorption in porous materials like zeolites and metal organic frameworks and for the study of charge ordering in dense solids and solid surfaces. It also works well for molecular systems. The program and further information can be found at ddec.sourceforge.net. (Matlab is required to run the program.) Sincerely, Tom On Sat, Mar 31, 2012 at 7:54 AM, Christopher Cramer cramer|*|umn.edu wrote: > > Sent to CCL by: Christopher Cramer [cramer:+:umn.edu] > Sebastian, > > I might say that the question, "What is the best partial atomic charge model?" is in some sense incomplete -- or at least open to faith-based responses, as there is no universally accepted measure of "best". > > A more complete formulation would be, "What is the best partial atomic charge model to [do something that can be quantitatively asessed]?" (much as the paper you cite below emphasized through its title). > > In our own work, we've taken [do something that can be quantitatively asessed] to be "reproduce the correct molecular electric dipole moment through distributed monopoles" and that has led to the CMx series of charge models, the most recent one of which was published as Marenich, A. V.; Jerome, S. V.; Cramer, C. J.; Truhlar, D. G. "Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases" J. Chem. Theor. Comput. 2012, 8, 527 (doi:10.1021/ct200866d). > > But, in spite of conventional partisanship, I would certainly accept that other charge models might have greater utility for other purposes to which they are planned to be put. > > Best regards, > > Chris > > > On Mar 31, 2012, at 3:00 AM, Sebastian Kozuch kozuchs-*-yahoo.com wrote: > >> >> Sent to CCL by: Sebastian Kozuch [kozuchs^yahoo.com] >> Dear all, >> I've just read the article "What is the best atomic charge model to describe through-space charge-transfer excitations?" (Phys. Chem. Chem. Phys., 2012, 14, 5383) >> My question is quite traditional: Is there any atomic charge model (Mulliken, Lowdin, Bader, NPA, etc) that can give reliable results on a wide variety of properties? It is known that absolute charge values are useless, but at least a method that provides consistent relative would be nice. I had too many bad experiences trying to understand the charges on complexes with several partition schemes. >> >> I know that several books already discussed this, and I'm sure this is not the first time this is asked in CCL, but I would like to know the "state of the art" opinion from the people that deal with this professionally. >> >> Best, >> Sebastian> >> > > -- > > Christopher J. Cramer > Elmore H. Northey Professor > University of Minnesota > Department of Chemistry > 207 Pleasant St. SE > Minneapolis, MN 55455-0431 > -------------------------- > Phone: (612) 624-0859 || FAX: (612) 626-7541 > Mobile: (952) 297-2575 > email: cramer[]umn.edu > twitter: []ChemProfCramer > http://pollux.chem.umn.edu > (website includes information about the textbook "Essentials > of Computational Chemistry: Theories and Models, 2nd Edition")> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/chemistry/sub_unsub.shtml> http://www.ccl.net/spammers.txt> >