From owner-chemistry@ccl.net Thu Mar 28 08:14:00 2013 From: "Joseph Leonard jleonard42[*]gmail.com" To: CCL Subject: CCL: OpenGL in virtual machine on OS X? Message-Id: <-48476-130328063643-27027-JZAKDZ8elNIlZKjjCP0zdQ() server.ccl.net> X-Original-From: Joseph Leonard Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 28 Mar 2013 06:36:36 -0400 MIME-Version: 1.0 Sent to CCL by: Joseph Leonard [jleonard42{=}gmail.com] Folks, have any of you successfully used "modern, 3D modeling software using OpenGL" in a virtual machine on a Mac? If so, what product(s) did you find useful vs. those you would suggest avoiding? I'm not interested in making a little cloud to carry about, merely have a proper Linux environment that would provide me a development/debugging environment that would not drive me mad with Heisenbugs. I have enough fun debugging those I personally introduce... Pointers to collections/reviews would be appreciated. A quick Google search suggested that the virtual/cloud meme has really taken over. Thanks in advance! Joe Leonard -- Hey. God must be a baseball fan - the Bible starts with "in the Big Inning..." From owner-chemistry@ccl.net Thu Mar 28 11:06:00 2013 From: "Wojciech Kolodziejczyk dziecial^^^icnanotox.org" To: CCL Subject: CCL:G: PCM model for UV-VIS spectrum Message-Id: <-48477-130328110529-5849-YAdytCI983/r/Rr7y42Rzw-*-server.ccl.net> X-Original-From: "Wojciech Kolodziejczyk" Date: Thu, 28 Mar 2013 11:05:28 -0400 Sent to CCL by: "Wojciech Kolodziejczyk" [dziecial-$-icnanotox.org] Hi Everybody I have got problem with PCM model. I would like to calculate UV-VIS spectrum of alcohol taken in nitrogen atmosphere. I found that dielectric constant for nitrogen is 1.0005872 and my keyword line is # td b3lyp/6-311++g(d,p) scrf=(cpcm, dielectric=1.0005870) If I use "solvent=water" instead of "dielectric=1.0005870" there is no problem with calculations. If I use dielectric constant of water there is the same error that I get with nitrogen dielectric constant which is: ------------------------------------ Two-electron integral symmetry is turned on. 307 basis functions, 495 primitive gaussians, 320 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 942.1363408500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Illegal ISolv in PCMInp. Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar 28 10:01:11 2013. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 ------------------------------------------- Could anyone help me with this problem? From owner-chemistry@ccl.net Thu Mar 28 16:29:00 2013 From: "Wojciech Kolodziejczyk wojciech.kolodziejczyk.:.umed.wroc.pl" To: CCL Subject: CCL:G: PCM model for UV-VIS spectrum Message-Id: <-48478-130328110333-5738-sR7aJxqWE69zAeRO9RrZnw[A]server.ccl.net> X-Original-From: "Wojciech Kolodziejczyk" Date: Thu, 28 Mar 2013 11:03:32 -0400 Sent to CCL by: "Wojciech Kolodziejczyk" [wojciech.kolodziejczyk]=[umed.wroc.pl] Hi Everybody I have got problem with PCM model. I would like to calculate UV-VIS spectrum of alcohol taken in nitrogen atmosphere. I found that dielectric constant for nitrogen is 1.0005872 and my keyword line is # td b3lyp/6-311++g(d,p) scrf=(cpcm, dielectric=1.0005870) If I use "solvent=water" instead of "dielectric=1.0005870" there is no problem with calculations. If I use dielectric constant of water there is the same error that I get with nitrogen dielectric constant which is: ------------------------------------ Two-electron integral symmetry is turned on. 307 basis functions, 495 primitive gaussians, 320 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 942.1363408500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Illegal ISolv in PCMInp. Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar 28 10:01:11 2013. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 ------------------------------------------- Could anyone help me with this problem? From owner-chemistry@ccl.net Thu Mar 28 17:04:01 2013 From: "TJ O Donnell tjo*acm.org" To: CCL Subject: CCL: OpenGL in virtual machine on OS X? Message-Id: <-48479-130328112026-11681-r6xiknkCUhEj704ol+uRNA=-=server.ccl.net> X-Original-From: "TJ O'Donnell" Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 28 Mar 2013 08:20:17 -0700 MIME-Version: 1.0 Sent to CCL by: "TJ O'Donnell" [tjo##acm.org] The Mac has become my machine of choice, running several VMs (windows, several linux flavors) using VMWare Fusion. The OpenGL graphics performance in the VMs is amazingly good, at least in windows VMs. Mostly, I use software I've written, but I've also used Maestro in a Windows7 VM with good results. Some of the mouse button differences require some re-training of the hand, but I've been quite satisfied with the graphics performance. Remember to switch on the "Accelerate 3D graphics" settings in the VM. This setting only works in windows VMs and not in linux. The virtual linux graphics performance is OK, but not really useful, except for debugging my graphics code in the linux environment. TJ O'Donnell On Thu, Mar 28, 2013 at 3:36 AM, Joseph Leonard jleonard42[*]gmail.com wrote: > > Sent to CCL by: Joseph Leonard [jleonard42{=}gmail.com] > Folks, have any of you successfully used "modern, 3D modeling software > using OpenGL" in a virtual machine on a Mac? If so, what product(s) > did you find useful vs. those you would suggest avoiding? > > I'm not interested in making a little cloud to carry about, merely > have a proper Linux environment that would provide me a > development/debugging environment that would not drive me mad with > Heisenbugs. I have enough fun debugging those I personally > introduce... > > Pointers to collections/reviews would be appreciated. A quick Google > search suggested that the virtual/cloud meme has really taken over. > > Thanks in advance! > > Joe Leonard > > -- > Hey. God must be a baseball fan - the Bible starts with "in the Big Inning..."> > From owner-chemistry@ccl.net Thu Mar 28 17:39:00 2013 From: "Billy McCann bwm0005~~tigermail.auburn.edu" To: CCL Subject: CCL:G: PCM model for UV-VIS spectrum Message-Id: <-48480-130328120813-11183-AXyajigzB5AlKtdlLxt8ig|a|server.ccl.net> X-Original-From: Billy McCann Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9190392422E486449F1E15C0A122B1F15613B8FDSN2PRD0202MB119_" Date: Thu, 28 Mar 2013 16:07:55 +0000 MIME-Version: 1.0 Sent to CCL by: Billy McCann [bwm0005~~tigermail.auburn.edu] --_000_9190392422E486449F1E15C0A122B1F15613B8FDSN2PRD0202MB119_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable \n Hi Wojciech. If I read [1] correctly, the keyword 'dielectric' is only valid when using = the Onsanger reaction field model (scrf=3Ddipole). Reading the "Additional Keywords for PCM Calculations" of [1], or contactin= g Gaussian support directly, may point you in the right directly. With cpc= m, you may need to use the 'eps' keyword instead. Also, a question: I may be misunderstanding you, but you're calculating a = gas phase ("I would like to calculate UV-VIS spectrum of alcohol taken in n= itrogen atmosphere environment") using a self-consistent reaction field *so= lvation* model? Again I may be misunderstanding, but this wouldn't seem a= ppropriate for a gas phase calculation. But perhaps I'm way off, not knowi= ng the specifics of your calculation. [1] http://www.gaussian.com/g_tech/g_ur/k_scrf.htm Kind regards, Billy Wayne ******************************* Billy Wayne McCann Orlando Acevedo Research Group Auburn University, AL, USA Office # =3D 334-844-6948 |a|experfectonihil bwayne on irc.freenode.net ******************************* -----Original Message----- > From: owner-chemistry+bwm0005=3D=3Dauburn.edu|a|ccl.net [mailto:owner-chemist= ry+bwm0005=3D=3Dauburn.edu|a|ccl.net] On Behalf Of Wojciech Kolodziejczyk dzi= ecial^^^icnanotox.org Sent: Thursday, March 28, 2013 10:05 AM To: Billy McCann Subject: CCL:G: PCM model for UV-VIS spectrum Sent to CCL by: "Wojciech Kolodziejczyk" [dziecial-$-icnanotox.org] Hi Eve= rybody I have got problem with PCM model. I would like to calculate UV-VIS = spectrum of alcohol taken in nitrogen atmosphere. I found that dielectric c= onstant for nitrogen is 1.0005872 and my keyword line is # td b3lyp/6-311++= g(d,p) scrf=3D(cpcm, dielectric=3D1.0005870) If I use "solvent=3Dwater" instead of "dielectric=3D1.0005870" there is no = problem with calculations. If I use dielectric constant of water there is t= he same error that I get with nitrogen dielectric constant which is: ------------------------------------ Two-electron integral symmetry is turned on. 307 basis functions, 495 primitive gaussians, 320 cartesian basis fu= nctions 52 alpha electrons 52 beta electrons nuclear repulsion energy 942.1363408500 Hartrees. NAtoms=3D 16 NActive=3D 16 NUniq=3D 16 SFac=3D 1.00D+00 NAtFMM=3D = 60 NAOKFM=3DF Big=3DF Illegal ISolv in PCMInp. Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar 28= 10:01:11 2013. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF=3D 5 Int=3D 0 D2E=3D 0 Chk=3D = 2 Scr=3D 1 ------------------------------------------- Could anyone help me with this problem? -=3D This is automatically added to each message by the mailing script =3D-=t= he strange characters on the top line to the |a| sign. You can also look up t= he X-Original-From: line in the mail header. E-mail to subscribers: CHEMISTRY|a|ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_9190392422E486449F1E15C0A122B1F15613B8FDSN2PRD0202MB119_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
\n
 
Hi Wojciech.
 
If I read [1] correctly, the keyword 'dielectric' is only valid when u= sing the Onsanger reaction field model (scrf=3Ddipole). 
 
Reading the "Additional Keywords for PCM Calculations" of [1= ], or contacting Gaussian support directly, may point you in the right dire= ctly.  With cpcm, you may need to use the 'eps' keyword instead. =
 
Also, a question:  I may be misunderstanding you, but you're calc= ulating a gas phase ("I would like to calculate UV-VIS spect= rum of alcohol taken in nitrogen atmosphere environment"= ) using a self-consistent reaction field *solvation* model?   Again I may be misunderstanding, but this wouldn't seem = appropriate for a gas phase calculation.  But perhaps I'm way off, not= knowing the specifics of your calculation. 
 
 
Kind regards,
 
Billy Wayne
 
*******************************
Billy Wayne McCann
Orlando Acevedo Research Group
Auburn University, AL, USA
Office # =3D 334-844-6948
|a|experfectonihil
bwayne on irc.freenode.net
*******************************
 
-----Original Message-----
> From: owner-chemistry+bwm0005=3D=3Dauburn.edu|a|ccl.net [mailto:owner-chemist= ry+bwm0005=3D=3Dauburn.edu|a|ccl.net] On Behalf Of Wojciech Kolodziej= czyk dziecial^^^icnanotox.org
Sent: Thursday, March 28, 2013 10:05 AM
To: Billy McCann
Subject: CCL:G: PCM model for UV-VIS spectrum
 
 
Sent to CCL by: "Wojciech  Kolodziejczyk" [dziecial-$-i= cnanotox.org] Hi Everybody I have got problem with PCM model. I would like = to calculate UV-VIS spectrum of alcohol taken in nitrogen atmosphere. I fou= nd that dielectric constant for nitrogen is 1.0005872 and my keyword line is # td b3lyp/6-311++g(d,p) scrf=3D(cpcm, diele= ctric=3D1.0005870)
 
If I use "solvent=3Dwater" instead of "dielectric=3D1.0= 005870" there is no problem with calculations. If I use dielectric con= stant of water there is the same error that I get with nitrogen dielectric = constant which is:
------------------------------------
 
Two-electron integral symmetry is turned on.
   307 basis functions,   495 primitive gaussians,=    320 cartesian basis functions
    52 alpha electrons     &nb= sp; 52 beta electrons
       nuclear repulsion energy &nb= sp;     942.1363408500 Hartrees.
NAtoms=3D   16 NActive=3D   16 NUniq=3D &nbs= p; 16 SFac=3D 1.00D+00 NAtFMM=3D   60 NAOKFM=3DF Big=3DF
Illegal ISolv in PCMInp.
Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu M= ar 28 10:01:11 2013.
Job cpu time:  0 days  0 hours  0 minutes  1.0 se= conds.
File lengths (MBytes):  RWF=3D      5 I= nt=3D      0 D2E=3D      = 0 Chk=3D      2 Scr=3D    &nbs= p; 1
-------------------------------------------
 
Could anyone help me with this problem?
 
 
 
-=3D This is automatically added to each message by the mailing script= =3D- To recover the email address of the author of the message, please cha= ngelook= up the X-Original-From: line in the mail header.
 
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 --_000_9190392422E486449F1E15C0A122B1F15613B8FDSN2PRD0202MB119_-- From owner-chemistry@ccl.net Thu Mar 28 18:14:00 2013 From: "Hao-Bo Guo guohaobo*_*gmail.com" To: CCL Subject: CCL:G: PCM model for UV-VIS spectrum Message-Id: <-48481-130328124512-5570-gwXdYYTne+nM6r235VBnnQ**server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=bcaec521587f6ece5404d8fee07b Date: Thu, 28 Mar 2013 12:45:05 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo ~~ gmail.com] --bcaec521587f6ece5404d8fee07b Content-Type: text/plain; charset=ISO-8859-1 try this: "scrf=(cpcm,solvent=generic,read)", and add "eps=1.0005870" after the coordinates Hao-Bo Guo On Thu, Mar 28, 2013 at 11:05 AM, Wojciech Kolodziejczyk dziecial^^^ icnanotox.org wrote: > > Sent to CCL by: "Wojciech Kolodziejczyk" [dziecial-$-icnanotox.org] > Hi Everybody > I have got problem with PCM model. I would like to calculate UV-VIS > spectrum of alcohol taken in nitrogen atmosphere. I found that dielectric > constant for nitrogen is 1.0005872 and my keyword line is > # td b3lyp/6-311++g(d,p) scrf=(cpcm, dielectric=1.0005870) > > If I use "solvent=water" instead of "dielectric=1.0005870" there is no > problem with calculations. If I use dielectric constant of water there is > the same error that I get with nitrogen dielectric constant which is: > ------------------------------------ > > Two-electron integral symmetry is turned on. > 307 basis functions, 495 primitive gaussians, 320 cartesian basis > functions > 52 alpha electrons 52 beta electrons > nuclear repulsion energy 942.1363408500 Hartrees. > NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Illegal ISolv in PCMInp. > Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar > 28 10:01:11 2013. > Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 > Scr= 1 > ------------------------------------------- > > Could anyone help me with this problem?> > > --bcaec521587f6ece5404d8fee07b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable try this: "scrf=3D(cpcm,solvent=3Dgeneric,read)", and add "e= ps=3D1.0005870" after the coordinates

Hao-Bo Guo

On Thu, Mar 28, 2013 at 11:05 AM, Wo= jciech Kolodziejczyk dziecial^^^icnanotox.= org <owner-chemistry]=[ccl.net> wrote:

Sent to CCL by: "Wojciech =A0Kolodziejczyk" [dziecial-$-icnanotox.org]
Hi Everybody
I have got problem with PCM model. I would like to calculate UV-VIS spectru= m of alcohol taken in nitrogen atmosphere. I found that dielectric constant= for nitrogen is 1.0005872 and my keyword line is
# td b3lyp/6-311++g(d,p) scrf=3D(cpcm, dielectric=3D1.0005870)

If I use "solvent=3Dwater" instead of "dielectric=3D1.000587= 0" there is no problem with calculations. If I use dielectric constant= of water there is the same error that I get with nitrogen dielectric const= ant which is:
------------------------------------

=A0Two-electron integral symmetry is turned on.
=A0 =A0307 basis functions, =A0 495 primitive gaussians, =A0 320 cartesian = basis functions
=A0 =A0 52 alpha electrons =A0 =A0 =A0 52 beta electrons
=A0 =A0 =A0 =A0nuclear repulsion energy =A0 =A0 =A0 942.1363408500 Hartrees= .
=A0NAtoms=3D =A0 16 NActive=3D =A0 16 NUniq=3D =A0 16 SFac=3D 1.00D+00 NAtF= MM=3D =A0 60 NAOKFM=3DF Big=3DF
=A0Illegal ISolv in PCMInp.
=A0Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar = 28 10:01:11 2013.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes =A01.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 =A05 Int=3D =A0 =A0 =A00 D2E=3D= =A0 =A0 =A00 Chk=3D =A0 =A0 =A02 Scr=3D =A0 =A0 =A01
-------------------------------------------

Could anyone help me with this problem?



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--bcaec521587f6ece5404d8fee07b-- From owner-chemistry@ccl.net Thu Mar 28 18:49:01 2013 From: "Angelo Quartarolo angelo.quartarolo . unical.it" To: CCL Subject: CCL:G: PCM model for UV-VIS spectrum Message-Id: <-48482-130328155833-19404-H91gOnr8z7iJOdVkum2sQQ]^[server.ccl.net> X-Original-From: Angelo Quartarolo Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 28 Mar 2013 20:58:24 +0100 MIME-Version: 1.0 Sent to CCL by: Angelo Quartarolo [angelo.quartarolo-*-unical.it] Hi, if you look at http://www.gaussian.com/g_tech/g_ur/k_scrf.htm you will find some hints. In your case, use the non-standard input: scrf=(cpcm,solvent=generic,Read) and define your solvent parameters (eps=..., epsinf=....., Rsolv=...) at the end of the input file. It works. Best regards Domenico 2013/3/28 Wojciech Kolodziejczyk dziecial^^^icnanotox.org : > > Sent to CCL by: "Wojciech Kolodziejczyk" [dziecial-$-icnanotox.org] > Hi Everybody > I have got problem with PCM model. I would like to calculate UV-VIS spectrum of alcohol taken in nitrogen atmosphere. I found that dielectric constant for nitrogen is 1.0005872 and my keyword line is > # td b3lyp/6-311++g(d,p) scrf=(cpcm, dielectric=1.0005870) > > If I use "solvent=water" instead of "dielectric=1.0005870" there is no problem with calculations. If I use dielectric constant of water there is the same error that I get with nitrogen dielectric constant which is: > ------------------------------------ > > Two-electron integral symmetry is turned on. > 307 basis functions, 495 primitive gaussians, 320 cartesian basis functions > 52 alpha electrons 52 beta electrons > nuclear repulsion energy 942.1363408500 Hartrees. > NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F > Illegal ISolv in PCMInp. > Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar 28 10:01:11 2013. > Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 > ------------------------------------------- > > Could anyone help me with this problem?> > From owner-chemistry@ccl.net Thu Mar 28 19:24:00 2013 From: "Markus Dittrich dittrich#%#psc.edu" To: CCL Subject: CCL: Request for Proposals for Biomolecular Simulation Time on Anton Message-Id: <-48483-130328160248-19693-RC7buUgoWb+fmXydE5uJ6A . server.ccl.net> X-Original-From: "Markus Dittrich" Date: Thu, 28 Mar 2013 16:02:42 -0400 Sent to CCL by: "Markus Dittrich" [dittrich*|*psc.edu] Dear Colleagues, The National Center for Multiscale Modeling of Biological Systems (MMBioS), and the National Resource for Biomedical Supercomputing (NRBSC) at the Pittsburgh Supercomputing Center (PSC) are soliciting proposals for computer time on Anton, a special-purpose supercomputer for molecular dynamics simulation designed by D.E. Shaw Research (DESRES). A 512-node Anton machine is currently available and in production use at the PSC. The machine has been made available without cost by DESRES for non-commercial research use by universities and other not-for-profit institutions, and is hosted by NRBSC. Operational funding is provided by NIGMS through MMBioS, a joint effort between the University of Pittsburgh, PSC, Carnegie Mellon University, and the Salk Institute. To qualify for an allocation on Anton, the principal investigator (PI) must be a faculty or staff member at a U.S. academic or non-profit research institution and must have the appropriate level of authority and responsibility to direct the project supported by the allocation. A graduate student or postdoctoral researcher may not be a PI, but a qualified advisor may apply for an allocation on her or his behalf. Furthermore, each investigator can serve as a PI for only a single application for computer time on Anton. PIs who previously had an allocation on Anton at NRBSC are strongly encouraged to apply but are required to provide a detailed (2-3 page) progress report of their past work on the Anton machine at NRBSC. Repeat applications unaccompanied by a progress report will not be considered. For detailed application instructions please go to The deadline for applications is 11:59 pm, EDT, Tuesday, May 28, 2013. We are looking forward to your proposals. Best regards, Markus Dittrich, Ph.D. Director, NRBSC Pittsburgh Supercomputing Center Carnegie Mellon University From owner-chemistry@ccl.net Thu Mar 28 19:59:00 2013 From: "Chris Swain swain%a%me.com" To: CCL Subject: CCL: Searching a 1.2 million structure database on an iPad Message-Id: <-48484-130328161958-29246-0VcSQc1rbNeJKU9khmWqHA#,#server.ccl.net> X-Original-From: Chris Swain Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=us-ascii Date: Thu, 28 Mar 2013 20:19:50 +0000 MIME-version: 1.0 (Mac OS X Mail 6.3 \(1503\)) Sent to CCL by: Chris Swain [swain]![me.com] Hi, A little light reading for the easter break. I've just written a brief review of ElementalDB a searchable 1.2M database of ChEMBL compounds for the iPad. http://www.macinchem.org/reviews/dotmatics/elementalTech.php As someone who remembers the early days of structure searchable databases this is a great demonstration of the computing power of a modern hand held device. Cheers Chris From owner-chemistry@ccl.net Thu Mar 28 20:33:01 2013 From: "John McKelvey jmmckel#gmail.com" To: CCL Subject: CCL:G: PCM model for UV-VIS spectrum Message-Id: <-48485-130328175442-22972-nANl1vHuUK5L3Wevg0uu4Q!A!server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=f46d044401c2505b1804d9033363 Date: Thu, 28 Mar 2013 17:54:35 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-$-gmail.com] --f46d044401c2505b1804d9033363 Content-Type: text/plain; charset=ISO-8859-1 Thought, though I may be missing something, for f=(eps-1)/(eps+x) ... x somewhere between 0.5 and 2 For: water f = ~0.5 cyclohexane f= ~0.3 N2 f < 0.000157 vacuum f=0 I wonder if N2 could have much an effect.. John McKelvey On Thu, Mar 28, 2013 at 11:03 AM, Wojciech Kolodziejczyk wojciech.kolodziejczyk.:.umed.wroc.pl wrote: > > Sent to CCL by: "Wojciech Kolodziejczyk" [wojciech.kolodziejczyk]=[ > umed.wroc.pl] > Hi Everybody > I have got problem with PCM model. I would like to calculate UV-VIS > spectrum of alcohol taken in nitrogen atmosphere. I found that dielectric > constant for nitrogen is 1.0005872 and my keyword line is > # td b3lyp/6-311++g(d,p) scrf=(cpcm, dielectric=1.0005870) > > If I use "solvent=water" instead of "dielectric=1.0005870" there is no > problem with calculations. If I use dielectric constant of water there is > the same error that I get with nitrogen dielectric constant which is: > ------------------------------------ > > Two-electron integral symmetry is turned on. > 307 basis functions, 495 primitive gaussians, 320 cartesian basis > functions > 52 alpha electrons 52 beta electrons > nuclear repulsion energy 942.1363408500 Hartrees. > NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Illegal ISolv in PCMInp. > Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar > 28 10:01:11 2013. > Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 > Scr= 1 > ------------------------------------------- > > Could anyone help me with this problem?> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel(!)gmail.com --f46d044401c2505b1804d9033363 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thought, though I may be missing something,

for f=3D(eps-1)/(eps+x) = ...=A0 x somewhere between 0.5 and 2

For:
=A0water f =3D ~0.5
= cyclohexane f=3D ~0.3
N2 f < 0.000157
vacuum f=3D0

I wonder= if N2 could have much an effect..

John McKelvey


On Thu, Mar 28, 201= 3 at 11:03 AM, Wojciech Kolodziejczyk wojciech.kolodziejczyk.:.umed.wroc.pl <owner-chemistry(!)ccl.net>= ; wrote:

Sent to CCL by: "Wojciech =A0Kolodziejczyk" [wojciech.kolodziejcz= yk]=3D[umed.wroc.pl]<= br> Hi Everybody
I have got problem with PCM model. I would like to calculate UV-VIS spectru= m of alcohol taken in nitrogen atmosphere. I found that dielectric constant= for nitrogen is 1.0005872 and my keyword line is
# td b3lyp/6-311++g(d,p) scrf=3D(cpcm, dielectric=3D1.0005870)

If I use "solvent=3Dwater" instead of "dielectric=3D1.000587= 0" there is no problem with calculations. If I use dielectric constant= of water there is the same error that I get with nitrogen dielectric const= ant which is:
------------------------------------

=A0Two-electron integral symmetry is turned on.
=A0 =A0307 basis functions, =A0 495 primitive gaussians, =A0 320 cartesian = basis functions
=A0 =A0 52 alpha electrons =A0 =A0 =A0 52 beta electrons
=A0 =A0 =A0 =A0nuclear repulsion energy =A0 =A0 =A0 942.1363408500 Hartrees= .
=A0NAtoms=3D =A0 16 NActive=3D =A0 16 NUniq=3D =A0 16 SFac=3D 1.00D+00 NAtF= MM=3D =A0 60 NAOKFM=3DF Big=3DF
=A0Illegal ISolv in PCMInp.
=A0Error termination via Lnk1e in /usr/local/apps//g09/l301.exe at Thu Mar = 28 10:01:11 2013.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes =A01.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 =A05 Int=3D =A0 =A0 =A00 D2E=3D= =A0 =A0 =A00 Chk=3D =A0 =A0 =A02 Scr=3D =A0 =A0 =A01
-------------------------------------------

Could anyone help me with this problem?



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--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel(!)gmail.com --f46d044401c2505b1804d9033363--