From owner-chemistry@ccl.net Mon Oct 2 03:26:00 2006 From: "azhary azhary{}ksu.edu.sa" To: CCL Subject: CCL:G: MP2 frequency calculation Message-Id: <-32685-061001065027-14102-B8EGDqOhk687y6+JjOy1sg{:}server.ccl.net> X-Original-From: "azhary" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0019_01C6E559.A571B360" Date: Sun, 1 Oct 2006 13:00:16 +0300 MIME-Version: 1.0 Sent to CCL by: "azhary" [azhary[A]ksu.edu.sa] This is a multi-part message in MIME format. ------=_NextPart_000_0019_01C6E559.A571B360 Content-Type: text/plain; charset="windows-1256" Content-Transfer-Encoding: quoted-printable Dear CCL memebers: I am doing an MP2 frequency calculation on a molecule with 276 basis = functions on the Gaussian program. I used the fulldirect algorithm but = the job ended with the following error. It is clear that the job ended = due to disk space required by the MP2 frequency calculation. Is there = any suggestion or there is no solution around this problem. Best regards, Adel El-azhary LASXX=3D 562028592 LTotXX=3D 562028592 LenRXX=3D 1131967600 LTotAB=3D 569939008 MaxLAS=3D 167348736 LenRXY=3D 0 NonZer=3D 1693996192 LenScr=3D -1 LnRSAI=3D 167348736 LnScr1=3D 252020736 LExtra=3D 291750289 Total=3D 1843087360 MaxDsk=3D 268435456 SrtSym=3D T ITran=3D 4 Transformation cannot fit in the specified MaxDisk. Error termination via Lnk1e in /usr/common/g03/l804.exe at Sat Sep 30 = 07:05:20 2006. Job cpu time: 0 days 13 hours 40 minutes 59.4 seconds. File lengths (MBytes): RWF=3D 15341 Int=3D 0 D2E=3D 0 = Chk=3D 10 Scr=3D 1 ------=_NextPart_000_0019_01C6E559.A571B360 Content-Type: text/html; charset="windows-1256" Content-Transfer-Encoding: quoted-printable

Dear CCL memebers:

I am doing an MP2 frequency calculation = on a=20 molecule with 276 basis functions on the Gaussian program. I used the = fulldirect=20 algorithm but the job ended with the following error. It is clear that = the job=20 ended due to disk space required by the MP2 frequency calculation. Is = there any=20 suggestion or there is no solution around this problem.

Best regards,

Adel El-azhary

LASXX=3D    = 562028592=20 LTotXX=3D   562028592 LenRXX=3D =20 1131967600
LTotAB=3D   569939008 = MaxLAS=3D   167348736=20 LenRXY=3D          =20 0
NonZer=3D 1693996192=20 LenScr=3D          -1=20 LnRSAI=3D   167348736
LnScr1=3D   252020736 = LExtra=3D   291750289 Total=3D  =20 1843087360
MaxDsk=3D   268435456=20 SrtSym=3D           T=20 ITran=3D           = ;=20 4
Transformation cannot fit in the specified = MaxDisk.
Error=20 termination via Lnk1e in /usr/common/g03/l804.exe at Sat Sep 30 07:05:20 = 2006.
Job cpu time: 0 days 13 hours 40 minutes 59.4=20 seconds.
File lengths (MBytes): RWF=3D 15341=20 Int=3D      0 = D2E=3D      0=20 Chk=3D     10 Scr=3D     =20 1

------=_NextPart_000_0019_01C6E559.A571B360-- From owner-chemistry@ccl.net Mon Oct 2 08:11:00 2006 From: "Barbara Jagoda-Cwiklik barbara.cwiklik__uochb.cas.cz" To: CCL Subject: CCL:G: scrf calculation with Gaussian 03 Message-Id: <-32686-061002053031-18491-GIGYuCzkC9DeCGTO9S4Nrw^^server.ccl.net> X-Original-From: "Barbara Jagoda-Cwiklik" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 2 Oct 2006 10:24:20 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: "Barbara Jagoda-Cwiklik" [barbara.cwiklik . uochb.cas.cz] > Sent to CCL by: "Adlane sayede" [adlane.sayede]_[gmail.com] > ------=_Part_10471_28388407.1159542524763 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Hello everybody, > I am doing PCM calculation with Gaussian 03 and I get the following message > : > > AdVTs1: ISph=15347 is engulfed by JSph=15350 but Ae(15347) is not yet zero! > > Error termination via Lnk1e in /usr/oem/g03_D02/g03/l301.exe at Fri Sep > 29 > 14:48:24 2006. > > somebody have already meet this kind of problems???? Dear Adlane, This problem was already discussed on CCL. You can find more information here: http://www.ccl.net/cgi-bin/ccl/message-new?2006+02+27+004 http://www.ccl.net/cgi-bin/ccl/message-new?2006+03+02+003 Regards, Basia -- Barbara Jagoda-Cwiklik, Ph.D Center for Biomolecules and Complex Molecular Systems Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Prague, Czech Republic e-mail: barbara.cwiklik_+_uochb.cas.cz From owner-chemistry@ccl.net Mon Oct 2 08:46:00 2006 From: "cercis morera morera2004+/-yahoo.com" To: CCL Subject: CCL: Question on Oniom calculation with gaussian 03 Message-Id: <-32687-061002074134-3639-eUiEw27aDNyOdj4fEPZBhw++server.ccl.net> X-Original-From: cercis morera Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-80013413-1159785688=:54197" Date: Mon, 2 Oct 2006 03:41:28 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: cercis morera [morera2004**yahoo.com] --0-80013413-1159785688=:54197 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello everybody, I´m doing an Oniom calculation with 3 layers, and I get the following message ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET the previous message is present in the output after every cycle of 3-point extrapolation and finally it shows the following error Error in Pulay, LFock= 5 NFock1= 7 EMat(L,L)= 5.85D-15 Error termination via Lnk1e in h:\program files\l402.exe at Sun Oct 1 18:37:38 2006. Job cpu time: 0 days 7 hours 7 minutes 24.0 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 30 Scr= here is the keywords I used : # ONIOM (B3lyp/6-31g:AM1:UFF) opt test Somebody have already meet this kind of problems???? Thank you in advance !!!!!!! --------------------------------- Do you Yahoo!? Everyone is raving about the all-new Yahoo! Mail. --0-80013413-1159785688=:54197 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit

Hello everybody, I´m doing an Oniom calculation with 3 layers, and I get the following message

ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET

the previous message is present in the output after every cycle of 3-point extrapolation
and finally it shows the following error
Error in Pulay, LFock= 5 NFock1= 7 EMat(L,L)= 5.85D-15
Error termination via Lnk1e in h:\program files\l402.exe at Sun Oct 1 18:37:38 2006.
Job cpu time: 0 days 7 hours 7 minutes 24.0 seconds.
File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 30 Scr=

here is the keywords I used :

# ONIOM (B3lyp/6-31g:AM1:UFF) opt test

Somebody have already meet this kind of problems????

Thank you in advance !!!!!!!

Do you Yahoo!?
Everyone is raving about the all-new Yahoo! Mail. --0-80013413-1159785688=:54197-- From owner-chemistry@ccl.net Mon Oct 2 11:34:00 2006 From: "Michael Edmund Miller mill#pica.army.mil" To: CCL Subject: CCL:G: Nanotube calculations > > > Message-Id: <-32688-061002111225-25700-uIdCwhjue3SaaKUi8ai+qw]![server.ccl.net> X-Original-From: "Michael Edmund Miller" Date: Mon, 2 Oct 2006 11:12:24 -0400 Sent to CCL by: "Michael Edmund Miller" [mill*pica.army.mil] Dear colleagues involved in nanotube calculations, My goal is to be able to calculate vertical ionization energies on "true" nanotube structures using DFT B3LYP in Gaussian 03. I have gotten to the point where I am successful with the fullerene optimizations/calculations. At this point, I am trying to optimize a C98 structure using B3LYP. With very little symmetry inherent in the structure, it is, not surprisingly, taking alot more CPU time than the fullerenes. Does anyone know approximately how long this calculation should take? I am running off of a workstation at a University. As I post this e-mail, the C98 optimization has been running for 5 days (real time). I see that there are nanotube modeller programs free on-line which provide the cartesian coordinates as output if you input the appropriate parameters (e.g., chirality, tube length). The question is- can Gaussian running off of workstations handle optimizations of nanotubes in general, i.e., would a supercomputer capability be required at this point? Thank you. Mike Miller mill*o*pica.army.mil From owner-chemistry@ccl.net Mon Oct 2 12:09:00 2006 From: "Schrodinger Announcements announce__schrodinger.com" To: CCL Subject: CCL: Schrodinger Fall Seminars Message-Id: <-32689-061002112142-26438-q4FDFhQhG0FXpa+wXfOsug__server.ccl.net> X-Original-From: "Schrodinger Announcements" Date: Mon, 2 Oct 2006 11:21:41 -0400 Sent to CCL by: "Schrodinger Announcements" [announce^schrodinger.com] Schrodinger is pleased to announce a new series of webcast seminars for fall 2006. With featured speakers that include Schrodinger product managers and applications scientists, seminar topics include: - QM-Polarized Ligand Docking: Methodology and results - Glide: Methodology, applications, and current development - Jaguar for Chem3D: Desktop quantum computing - Phase 2.0: Software features and applications - Schrodinger Induced Fit Docking: Methodology and Results - An introduction to Jaguar: Using the Maestro interface to set up and interpret the results of ab initio calculations - Combinatorial docking with CombiGlide: Methodology and results Seminars begin Thursday, October 5th and run weekly through November 9th. The complete schedule, along with abstracts and registration details, is available online at: http://www.schrodinger.com/Fall2006Webinars.html The webcast seminars last approximately one hour, including time for question and answer sessions. The number of connections is limited, so please register in advance to ensure your participation. Sincerely, Mike Campbell Schrodinger Media Director From owner-chemistry@ccl.net Mon Oct 2 14:22:00 2006 From: "Gustavo Seabra gustavo.seabra^_^gmail.com" To: CCL Subject: CCL:G: MP2 frequency calculation Message-Id: <-32690-061002132536-12062-frxas/4RFX6MuFTYTaVqVA-*-server.ccl.net> X-Original-From: "Gustavo Seabra" Content-Type: multipart/alternative; boundary="----=_Part_1342_25848459.1159806554455" Date: Mon, 2 Oct 2006 12:29:14 -0400 MIME-Version: 1.0 Sent to CCL by: "Gustavo Seabra" [gustavo.seabra() gmail.com] ------=_Part_1342_25848459.1159806554455 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Did youo set the MaxDisk option? According to the Gaussian manual ( http://www.gaussian.com/g_ur/k_maxdisk.htm) : "If *MaxDisk* is left unset, the program now assumes that disk is abundant and performs a full transformation by default (in contrast to *Gaussian* *94 * where a partial transformation was the default in such cases). If *MaxDisk * is not set and sufficient disk space is not available for a full transformation, the job will fail." Also, note in that page the necessary space for such calculations. HTH, Gustavo. On 10/2/06, azhary azhary{}ksu.edu.sa wrote: > > Sent to CCL by: "azhary" [azhary[A]ksu.edu.sa] > > This is a multi-part message in MIME format. > > ------=_NextPart_000_0019_01C6E559.A571B360 > Content-Type: text/plain; > charset="windows-1256" > Content-Transfer-Encoding: quoted-printable > > Dear CCL memebers: > > I am doing an MP2 frequency calculation on a molecule with 276 basis = > functions on the Gaussian program. I used the fulldirect algorithm but = > the job ended with the following error. It is clear that the job ended = > due to disk space required by the MP2 frequency calculation. Is there = > any suggestion or there is no solution around this problem. > > Best regards, > > Adel El-azhary > > > LASXX=3D 562028592 LTotXX=3D 562028592 LenRXX=3D 1131967600 > LTotAB=3D 569939008 MaxLAS=3D 167348736 LenRXY=3D 0 > NonZer=3D 1693996192 LenScr=3D -1 LnRSAI=3D 167348736 > LnScr1=3D 252020736 LExtra=3D 291750289 Total=3D 1843087360 > MaxDsk=3D 268435456 SrtSym=3D T ITran=3D 4 > Transformation cannot fit in the specified MaxDisk. > Error termination via Lnk1e in /usr/common/g03/l804.exe at Sat Sep 30 = > 07:05:20 2006. > Job cpu time: 0 days 13 hours 40 minutes 59.4 seconds. > File lengths (MBytes): RWF=3D 15341 Int=3D 0 D2E=3D 0 = > Chk=3D 10 Scr=3D 1 > > ------=_Part_1342_25848459.1159806554455 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Did youo set the MaxDisk option? According to the Gaussian manual (http://www.gaussian.com/g_ur/k_maxdisk.htm) :

"If MaxDisk is left unset, the program now assumes that disk is abundant and performs a full transformation by default (in contrast to Gaussian 94 where a partial transformation was the default in such cases). If MaxDisk is not set and sufficient disk space is not available for a full transformation, the job will fail."

Also, note in that page the necessary space for such calculations.

HTH,
Gustavo.

On 10/2/06, azhary azhary{}ksu.edu.sa <owner-chemistry,ccl.net> wrote:

Sent to CCL by: "azhary" [azhary[A]ksu.edu.sa]

This is a multi-part message in MIME format.

------=_NextPart_000_0019_01C6E559.A571B360
Content-Type: text/plain;
        charset="windows-1256"
Content-Transfer-Encoding: quoted-printable

Dear CCL memebers:

I am doing an MP2 frequency calculation on a molecule with 276 basis =
functions on the Gaussian program. I used the fulldirect algorithm but =
the job ended with the following error. It is clear that the job ended =
due to disk space required by the MP2 frequency calculation. Is there =
any suggestion or there is no solution around this problem.

Best regards,

Adel El-azhary

LASXX=3D    562028592 LTotXX=3D   562028592 LenRXX=3D  1131967600
LTotAB=3D   569939008 MaxLAS=3D   167348736 LenRXY=3D           0
NonZer=3D  1693996192 LenScr=3D          -1 LnRSAI=3D   167348736
LnScr1=3D   252020736 LExtra=3D   291750289 Total=3D   1843087360
MaxDsk=3D   268435456 SrtSym=3D           T ITran=3D            4
Transformation cannot fit in the specified MaxDisk.
Error termination via Lnk1e in /usr/common/g03/l804.exe at Sat Sep 30 =
07:05:20 2006.
Job cpu time:  0 days 13 hours 40 minutes 59.4 seconds.
File lengths (MBytes):  RWF=3D  15341 Int=3D      0 D2E=3D      0 =
Chk=3D     10 Scr=3D      1

------=_Part_1342_25848459.1159806554455-- From owner-chemistry@ccl.net Mon Oct 2 14:56:01 2006 From: "Jose Font jose_font!=!urmc.rochester.edu" To: CCL Subject: CCL: Non-Linear Optical Property Calculations Message-Id: <-32691-061002133442-12800-WDkPbahUhko+qyysdXN49g%%server.ccl.net> X-Original-From: "Jose Font" Date: Mon, 2 Oct 2006 13:34:42 -0400 Sent to CCL by: "Jose Font" [jose_font() urmc.rochester.edu] I am developing an interest in in calculating second/third nonlinear optical susceptibilities in quantum dots. The plan is to use known software to calculate these properties on systems that are known to test the software. The second step is to design new quantum dots on the computer and determine if they have the appropriate properties. If they do, on the scale of the computer, they will be sybthesized and tested experimentally for the properties to make sure that the scale for the calculations correlate to the 'bulk' scale. What academic software is available? What commercial software is recommended? Is there a paper that goes into the details of calculating the properties? Thanks - Jose Font email: jose_font,+,urmc.rochester.edu