From owner-chemistry@ccl.net Tue Aug 10 08:54:00 2010 From: "Jim Kress ccl_nospam..kressworks.com" To: CCL Subject: CCL: Try NVIDIA GPUs for Free on MD Codes Message-Id: <-42495-100810085230-11282-1M5E3iT08RCUhza1A/Rirw]^[server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 10 Aug 2010 08:52:12 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com] You'd get more takers if you repeated your prior 50% (or better) off offer on C2050 and/or C2070 GPUs like you did before on the C1060 GPUs. Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net] On Behalf Of Roy Kim rkim],[nvidia.com Sent: Monday, August 09, 2010 1:45 PM To: Kress, Jim Subject: CCL: Try NVIDIA GPUs for Free on MD Codes Sent to CCL by: "Roy Kim" [rkim:+:nvidia.com] If you are an AMBER, GROMACS, or NAMD user, you can enjoy tremendous computational capabilities by running your code on GPUs. NVIDIA is now offering a limited time program called "The GPU Test Drive" where a user can remotely log into a personal supercomputer for free, run sample models, and even run their own models. For more information, visit www.nvidia.com/MD_Test_Drive or contact me at rkim_-_nvidia.com. Regards, Roy Kim rkim_-_nvidia.com NVIDIA Tesla Product Managerhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Aug 10 10:22:01 2010 From: "Jovan Jose jovanjose===gmail.com" To: CCL Subject: CCL: Try NVIDIA GPUs for Free on MD Codes Message-Id: <-42496-100810101932-27602-f/yADe7xi0JBjyOD3bd2vw[A]server.ccl.net> X-Original-From: Jovan Jose Content-Type: multipart/alternative; boundary=000e0cd59806ab8367048d78d1b3 Date: Tue, 10 Aug 2010 16:19:20 +0200 MIME-Version: 1.0 Sent to CCL by: Jovan Jose [jovanjose]=[gmail.com] --000e0cd59806ab8367048d78d1b3 Content-Type: text/plain; charset=ISO-8859-1 Hi Kim...thats cool..can i get more information? Regards Jovan On Tue, Aug 10, 2010 at 2:52 PM, Jim Kress ccl_nospam..kressworks.com < owner-chemistry||ccl.net> wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com] > You'd get more takers if you repeated your prior 50% (or better) off offer > on C2050 and/or C2070 GPUs like you did before on the C1060 GPUs. > > Jim > > -----Original Message----- > > From: owner-chemistry+ccl_nospam==kressworks.com*o*ccl.net > [mailto:owner-chemistry+ccl_nospam == > kressworks.com*o*ccl.net] On Behalf Of Roy > Kim rkim],[nvidia.com > Sent: Monday, August 09, 2010 1:45 PM > To: Kress, Jim > Subject: CCL: Try NVIDIA GPUs for Free on MD Codes > > > Sent to CCL by: "Roy Kim" [rkim:+:nvidia.com] > If you are an AMBER, GROMACS, or NAMD user, you can enjoy tremendous > computational capabilities by running your code on GPUs. > > NVIDIA is now offering a limited time program called "The GPU Test Drive" > where a user can remotely log into a personal supercomputer for free, run > sample models, and even run their own models. > > For more information, visit www.nvidia.com/MD_Test_Drive or contact me at > rkim_-_nvidia.com. > > Regards, > > Roy Kim > rkim_-_nvidia.com > NVIDIA Tesla Product Managerhttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > --000e0cd59806ab8367048d78d1b3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Kim...thats cool..can i get more information?
Regards
Jovan

On Tue, Aug 10, 2010 at 2:52 PM, Jim Kress = ccl_nospam..kressworks.com <owner-chemistry||ccl= .net> wrote:

Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com]
You'd get more takers if you repeated your prior 50% (or better) off of= fer
on C2050 and/or C2070 GPUs like you did before on the C1060 GPUs.

Jim

-----Original Message-----
> From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com*o*ccl.net
[mailto:owner-chemistry+ccl= _nospam=3D=3Dkressw= orks.com*o*ccl.net] On= Behalf Of Roy
Kim rkim],[nvidia.com Sent: Monday, August 09, 2010 1:45 PM
To: Kress, Jim
Subject: CCL: Try NVIDIA GPUs for Free on MD Codes


Sent to CCL by: "Roy =A0Kim" [rkim:+:nvidia.com]
If you are an AMBER, GROMACS, or NAMD user, you can enjoy tremendous
computational capabilities by running your code on GPUs.

NVIDIA is now offering a limited time program called "The GPU Test Dri= ve"
where a user can remotely log into a personal supercomputer for free, run sample models, and even run their own models.

For more information, visit www.nvidia.com/MD_Test_Drive or contact me at
rkim_-_nvidia.com.

Regards,

Roy Kim
rkim_-_nvidia.com
NVIDIA Tesla Product Managerhttp://www.ccl.net/cgi-bin/ccl/send_ccl_mess= agehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.= txt


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--000e0cd59806ab8367048d78d1b3-- From owner-chemistry@ccl.net Tue Aug 10 12:27:00 2010 From: "zborowsk*chemia.uj.edu.pl" To: CCL Subject: CCL:G: wave function printing Message-Id: <-42497-100810103605-4552-wWkWeZORACMkKWilqg8T0g**server.ccl.net> X-Original-From: zborowsk#%#chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Tue, 10 Aug 2010 16:35:54 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: zborowsk**chemia.uj.edu.pl Dear CCLs I observe an unknown error (for me) when I want to print (in Gaussian) the wave function to the file, see below. Now I have problem with titanium compounds, but I observed this earlier for some other elements. Geometry optimization results looks OK, but I cannot obtain the wave function for further (AIM) analysis. The error is basis set "sensitive". I use the 6-311++g(3df,2p) basis set here, and everything is OK if I remove f polarization fucntion from my input (6-311++g(3d,2p) basis set works correctly). The error occurs also in the case of aug-cc-pvTZ basis set This is the message from the end of the Gaussian output Writing a WFN file to TiO-A-b3lyp.wfn. IPrim.ne.NPrim in ShlToP. Error termination via Lnk1e in /fs/grid/appl/gaussian/G09RevA.01/g09/l9999.exe at Tue Aug 10 07:04:01 2010. Job cpu time: 0 days 3 hours 26 minutes 8.3 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 5 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 000000000000729c, rsp 0000007fbfffc4d8, rbp 0000007fbfffcab0 rsi 000000000000000b, rdi 000000000000729c, r8 0000002a95c57f60 r9 0000000000000000, r10 0000007fbfffc401, r11 0000000000000206 r12 0000000000000000, r13 0000007fbfffcaf8, r14 0000000000000000 r15 0000000000000265 0 0x2a95936829 1 0x457de5 lnk1e_ + 0x225 2 0x452870 gauerr_ + 0x80 3 0x42dbc5 shltop_ + 0x6a5 4 0x42c91b wfnmo_ + 0x9b 5 0x41de55 wrtwfn_ + 0x645 6 0x40a1de dowfn_ + 0x64e 7 0x406423 alldun_ + 0x2d03 8 0x403700 MAIN_ + 0xb0 9 0x403638 10 0x2a95b37b00 11 0x7fbfffe78c 12 0x633d5453494c4544 Best regards Krzysztof K. Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk]_[chemia.uj.edu.pl gg 3817259 skype kzys70 www.chemia.uj.edu.pl/~zborowsk From owner-chemistry@ccl.net Tue Aug 10 13:17:01 2010 From: "Roy Kim rkim-.-nvidia.com" To: CCL Subject: CCL: Try NVIDIA GPUs for Free on MD Codes Message-Id: <-42498-100810131508-23705-wb/Y+s1xcjuSendBtrluLg+/-server.ccl.net> X-Original-From: Roy Kim Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_3B9595010FEE1440B9FF632E3357EA3710B0256465HQMAIL04nvidi_" Date: Tue, 10 Aug 2010 10:14:56 -0700 MIME-Version: 1.0 Sent to CCL by: Roy Kim [rkim a nvidia.com] --_000_3B9595010FEE1440B9FF632E3357EA3710B0256465HQMAIL04nvidi_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi Jovan, Please visit http://www.nvidia.com/object/gpu-test-drive.html f= or more details. If you have any feedback on your experience, or just an= y questions, you can email me at rkim/a\nvidia.com.= > From: owner-chemistry+rkim=3D=3Dnvidia.com/a\ccl.net [mailto:owner-chemistr= y+rkim=3D=3Dnvidia.com/a\ccl.net] On Behalf Of Jovan Jose jovanjose=3D=3D=3D= gmail.com Sent: Tuesday, August 10, 2010 7:19 AM To: Roy Kim Subject: CCL: Try NVIDIA GPUs for Free on MD Codes Hi Kim...thats cool..can i get more information? Regards Jovan On Tue, Aug 10, 2010 at 2:52 PM, Jim Kress ccl_nospam..kressworks.com > wrote: Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com] You'd get more takers if you repeated your prior 50% (or better) off offe= r on C2050 and/or C2070 GPUs like you did before on the C1060 GPUs. Jim -----Original Message----- > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com*o*ccl.net [mailto:owner-chemistry+ccl_nospam=3D= =3Dkressworks.com*o*ccl.net] On Be= half Of Roy Kim rkim],[nvidia.com Sent: Monday, August 09, 2010 1:45 PM To: Kress, Jim Subject: CCL: Try NVIDIA GPUs for Free on MD Codes Sent to CCL by: "Roy Kim" [rkim:+:nvidia.com] If you are an AMBER, GROMACS, or NAMD user, you can enjoy tremendous computational capabilities by running your code on GPUs. NVIDIA is now offering a limited time program called "The GPU Test Drive"= where a user can remotely log into a personal supercomputer for free, run= sample models, and even run their own models. For more information, visit www.nvidia.com/MD_Test_Drive or contact me at rkim_-_nvidia.com. Regards, Roy Kim rkim_-_nvidia.com NVIDIA Tesla Product Managerhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messa= gehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers= .txt -=3D This is automatically added to each message by the mailing script =3D= -
or= =20use: =20E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use =20=20

Hi Jo= van, Please visit http://www.nvidia.com/object/gpu-test-drive.html for more detai= ls.  If you have any feedback on your experience, or just any questi= ons, you can email me at rkim/a\nvidia.c= om.

 

 

<= p class=3DMsoNormal>From: owner-chemistry+rkim=3D=3Dnvidia.com/a\ccl.net = [mailto:owner-chemistry+rkim=3D=3Dnvidia.com/a\ccl.net] On Behalf Of Jovan Jose jovanjose=3D=3D=3Dgmail.com
Sent: Tuesday, August 1= 0, 2010 7:19 AM
To: Roy Kim
Subject: CCL: Try NVIDIA = GPUs for Free on MD Codes

=  

Hi Ki= m...thats cool..can i get more information?
Regards
Jovan

On Tue, Aug 10, 2010 at 2:52 PM, J= im Kress ccl_nospam..kressworks.com= =20<owner-chemistry/a\ccl= .net> wrote:


Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com]
Yo= u'd get more takers if you repeated your prior 50% (or better) off offer<= br>on C2050 and/or C2070 GPUs like you did before on the C1060 GPUs.
<= br>Jim

-----Original Message-----
> From: owner-chemistry+cc= l_nospam=3D=3Dkresswo= rks.com*o*ccl.net[mailto:owner-chemistry+= ccl_nospam=3D=3Dk= ressworks.com*o*ccl.net<= /a>] On Behalf Of Roy
Kim rkim],[nvidia.com
Sent: Monday, August 09, 2010 1:45 PM
To: K= ress, Jim
Subject: CCL: Try NVIDIA GPUs for Free on MD Codes

Sent to CCL by: "Roy  Kim" [rkim:+:nvidia.com]
If you are an AMBER, GROMAC= S, or NAMD user, you can enjoy tremendous
computational capabilities b= y running your code on GPUs.

NVIDIA is now offering a limited time= =20program called "The GPU Test Drive"
where a user can remo= tely log into a personal supercomputer for free, run
sample models, an= d even run their own models.

For more information, visit www.nvidia.com/MD= _Test_Drive or contact me at
rkim_-_nvidia.com.

Regards,

Roy Kimrkim_-_nvidia.co= m
NVIDIA Tesla Product Managerhttp://www.ccl.net/cgi-bin/ccl/= send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.cc= l.net/spammers.txt


-=3D This is automatically added to eac= h message by the mailing script =3D-<br


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This email message is for the sole use of the intended recipient(s) = and may=20 contain confidential information.  Any unauthorized review, use, dis= closure=20 or distribution is prohibited.  If you are not the intended recipien= t,=20 please contact the sender by reply email and destroy all copies of the or= iginal=20 message.

--_000_3B9595010FEE1440B9FF632E3357EA3710B0256465HQMAIL04nvidi_-- From owner-chemistry@ccl.net Tue Aug 10 13:51:01 2010 From: "ABHISHEK SHAHI shahi.abhishek1984!=!gmail.com" To: CCL Subject: CCL: centrifugal distortion constant Message-Id: <-42499-100810124143-1401-tZy5oQnUiPuFIxSF0Biq8A*server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=00163646ba4e4f229f048d7ab96a Date: Tue, 10 Aug 2010 22:05:40 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984(-)gmail.com] --00163646ba4e4f229f048d7ab96a Content-Type: text/plain; charset=ISO-8859-1 Hello, How can we calculate centrifugal distortion constant by the use of goussian 03/09 ? Please give the information about input file format (route section ) can i have the information about another software witch are free and good ? your suggestions will be appreciated and valuable for my work.Thanking a lot ...... With regards; ABHISHEK SHAHI Ph. D. student Department of Inorganic and Physical Chemistry IISc bangalore-12 : 080-2293-2384(lab) Official E-mail: shahi|a|ipc.iisc.ernet.in CC: shahi.abhishek1984|a|gmail.com --00163646ba4e4f229f048d7ab96a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,
=A0 How can we calculate centrifugal distortion constant by the u= se of goussian 03/09 ? Please give the information about input file format = (route section )
=A0 can i have the information about another software = witch are free and good ?

your suggestions will be appreciated and valuable for=A0 my work.Thanki= ng a lot ......




With regards;
=A0 ABHIS= HEK SHAHI
=A0 Ph. D. student
=A0 Department of Inorganic and Physical Chemistry=A0 IISc bangalore-12
=A0=A0:=A0 080-2293-2384(lab)=A0 Official E-mail: shahi|a|ipc.iisc.ernet.in
=A0 CC:=A0 shahi.abhishek1984|a|gmail.com
--00163646ba4e4f229f048d7ab96a-- From owner-chemistry@ccl.net Tue Aug 10 14:34:00 2010 From: "Zork Zou zorkzou###gmail.com" To: CCL Subject: CCL:G: wave function printing Message-Id: <-42500-100810142740-24695-CtUua5fsnQ+ygFhnBWkBAg-.-server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=001636b14d6c4d87b6048d7c4971 Date: Tue, 10 Aug 2010 12:27:32 -0600 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou]|[gmail.com] --001636b14d6c4d87b6048d7c4971 Content-Type: text/plain; charset=ISO-8859-1 Hi Krzysztof, The aug-cc-pvtz basis set of Ti includes g-functions, but g-functions are not supported by the output=wfn option. There are two solutions to use g-functions in AIM analysis. One is to use GAMESS(US) to generate the wavefunction file and do AIM using AIMALL. You can also save a checkpoint file in Gaussian and then format it. AIMALL can read it directly. Best, Wenli --001636b14d6c4d87b6048d7c4971 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Krzysztof,
=A0
The aug-cc-pvtz basis set of Ti includes g-functions, but g-functions = are not supported by the output=3Dwfn option.
=A0
There are two solutions to use g-functions in AIM analysis. One is to = use GAMESS(US) to generate=A0the wavefunction=A0file and do AIM using AIMAL= L.=A0You can also=A0save a checkpoint file in Gaussian and then format it. = AIMALL can read it directly.
=A0
Best,
Wenli
=A0
=A0
--001636b14d6c4d87b6048d7c4971-- From owner-chemistry@ccl.net Tue Aug 10 15:09:00 2010 From: "Abhishek DuttaChowdhury abhishekdc|,|iitb.ac.in" To: CCL Subject: CCL:G: TDDFT problem Message-Id: <-42501-100810130158-14471-WmEaavXOd17XOV31rUtqMw*|*server.ccl.net> X-Original-From: "Abhishek DuttaChowdhury" Date: Tue, 10 Aug 2010 13:01:47 -0400 Sent to CCL by: "Abhishek DuttaChowdhury" [abhishekdc]|[iitb.ac.in] Dear ALL, Here I want to perform one TDDFT calculation of a molecule containing 206 atoms. It was optimized with population and NBO analysis without any problem. But during TDDFT calculation it was stopped at certain point every time. I have changed %memory and Nstates but results was same as above. What to do to tackle above situation? Waiting for your kind response and many thanks in advance. Thanking you. Sincerely, Abhishek Error was: Out-of-memory error in routine PCMQM-DMPCM-2 (IEnd= 319014387 MxCore= 223260200) Use %mem=317MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e in /g03/l502.exe at Tue Aug 10 22:15:29 2010. Job cpu time: 0 days 2 hours 23 minutes 29.0 seconds. File lengths (MBytes): RWF= 6605 Int= 0 D2E= 0 Chk= 1 Scr= 1 Input File: %chk=tera-bpy-TD.chk %mem=1000MB #P B3LYP/gen Nosymm SCRF=(CPCM,Solvent=Acetonitrile) TD=(Singlets,Nstates=40) Pseudo=Read formcheck GFINPUT IOp(6/7=3) GFPRINT tetramer-native-TDDFT 4 1 Coordinats C H N O 0 6-31G* **** Ru 0 LANL2DZ **** Ru 0 LANL2DZ From owner-chemistry@ccl.net Tue Aug 10 16:48:01 2010 From: "Victor Rosas Garcia rosas.victor#%#gmail.com" To: CCL Subject: CCL:G: TDDFT problem Message-Id: <-42502-100810164703-9192-6jNyYKey9ac9CeyzS7ZOTw(~)server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=0015174c45eee1f533048d7e3b84 Date: Tue, 10 Aug 2010 15:46:56 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor|gmail.com] --0015174c45eee1f533048d7e3b84 Content-Type: text/plain; charset=ISO-8859-1 Hello Abishek, I haven't used Gaussian for a long time, but I believe Gaussian uses an 8-byte word size, so the requested 317MW is actually equivalent to 2536MB, far more than the 1000MB you specified. I hope I'm not totally off the mark on this one. Victor 2010/8/10 Abhishek DuttaChowdhury abhishekdc|,|iitb.ac.in < owner-chemistry[]ccl.net> > > Sent to CCL by: "Abhishek DuttaChowdhury" [abhishekdc]|[iitb.ac.in] > Dear ALL, > Here I want to perform one TDDFT calculation of a molecule containing 206 > atoms. It was optimized with population and NBO analysis without any > problem. But during TDDFT calculation it was stopped at certain point every > time. I have changed %memory and Nstates but results was same as above. What > to do to tackle above situation? > Waiting for your kind response and many thanks in advance. > > Thanking you. > > Sincerely, > Abhishek > > Error was: > Out-of-memory error in routine PCMQM-DMPCM-2 (IEnd= 319014387 MxCore= > 223260200) > Use %mem=317MW to provide the minimum amount of memory required to > complete this step. > Error termination via Lnk1e in /g03/l502.exe at Tue Aug 10 22:15:29 2010. > Job cpu time: 0 days 2 hours 23 minutes 29.0 seconds. > File lengths (MBytes): RWF= 6605 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > > > Input File: > %chk=tera-bpy-TD.chk > %mem=1000MB > #P B3LYP/gen Nosymm SCRF=(CPCM,Solvent=Acetonitrile) > TD=(Singlets,Nstates=40) Pseudo=Read formcheck GFINPUT IOp(6/7=3) GFPRINT > > tetramer-native-TDDFT > > 4 1 > Coordinats > > C H N O 0 > 6-31G* > **** > Ru 0 > LANL2DZ > **** > > Ru 0 > LANL2DZ> > > --0015174c45eee1f533048d7e3b84 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Abishek,

I haven't used Gaussian for a long time, but I be= lieve Gaussian uses an 8-byte word size, so the requested 317MW is actually= equivalent to 2536MB, far more than the 1000MB you specified.

I hop= e I'm not totally off the mark on this one.

Victor

2010/8/10 Abhishek DuttaChowdh= ury abhishekdc|,|iitb.ac.in <owner-chemistry[]ccl.net= >

Sent to CCL by: "Abhishek =A0DuttaChowdhury" [abhishekdc]|[iitb.ac.in]
Dear ALL,
Here I want to perform one TDDFT calculation of a molecule containing 206 a= toms. It was optimized with population and NBO analysis without any problem= . But during TDDFT calculation it was stopped at certain point every time. = I have changed %memory and Nstates but results was same as above. What to d= o to tackle above situation?
=A0 Waiting for your kind response and many thanks in advance.

Thanking you.

Sincerely,
Abhishek

=A0Error was:
Out-of-memory error in routine PCMQM-DMPCM-2 (IEnd=3D =A0 =A0 319014387 MxC= ore=3D =A0 =A0 223260200)
=A0Use %mem=3D317MW to provide the minimum amount of memory required to com= plete this step.
=A0Error termination via Lnk1e in /g03/l502.exe at Tue Aug 10 22:15:29 2010= .
=A0Job cpu time: =A00 days =A02 hours 23 minutes 29.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 6605 Int=3D =A0 =A0 =A00 D2E=3D =A0= =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D =A0 =A0 =A01


Input File:
%chk=3Dtera-bpy-TD.chk
%mem=3D1000MB
#P B3LYP/gen Nosymm SCRF=3D(CPCM,Solvent=3DAcetonitrile) TD=3D(Singlets,Nst= ates=3D40) Pseudo=3DRead formcheck GFINPUT IOp(6/7=3D3) GFPRINT

tetramer-native-TDDFT

4 1
Coordinats

C H N O 0
6-31G*
****
Ru 0
LANL2DZ
****

Ru 0
LANL2DZ



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--0015174c45eee1f533048d7e3b84-- From owner-chemistry@ccl.net Tue Aug 10 21:42:01 2010 From: "Eddy Francis Plaza Medina eddymedi++gmail.com" To: CCL Subject: CCL:G: Help in Gaussian 09 Message-Id: <-42503-100810193724-6856-CvfYaKjXDQt5ufTCxTAHLA,server.ccl.net> X-Original-From: Eddy Francis Plaza Medina Content-Type: multipart/alternative; boundary=001636c5be9517edd3048d809d53 Date: Tue, 10 Aug 2010 18:37:17 -0500 MIME-Version: 1.0 Sent to CCL by: Eddy Francis Plaza Medina [eddymedi^_^gmail.com] --001636c5be9517edd3048d809d53 Content-Type: text/plain; charset=ISO-8859-1 Dear all I have trated to do the following calulation: #p cis=(Nstates=15,Root=1)/6-311+ +g(d,p) scrf=(solvent=acetonitrile,pcm) geom=check density=current Opt=(MaxStep=5) 2_NPy_PBE1PBE_6311++Gdp_AcCN_CIS_opt: geometry optimization from S1 in Gaussian09 and received the following error message: No map to state 6 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /opt/appl/g09/l914.exe at Tue Jul 27 04:37:32 2010. I have added enough excited states and I have reduced the maximun allowed step size during geometry optimizations but the problem remains. What is wrong here? Any help will be very appreciated Thank you Eddy Francis Universidad Autonoma de Mexico UNAM Mexico --001636c5be9517edd3048d809d53 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all

I have trated to do the following calulation:
#p cis=3D(Nstates=3D15,Root=3D1)/6-311+
+g(d,p) scrf=3D(solv= ent=3Dacetonitrile,pcm)
geom=3Dcheck density=3Dcurrent Opt=3D(MaxStep=3D5)
2_NPy_PBE1PBE_6311++Gdp_AcCN_CIS_opt: geometry optimization from S1

in Gaussian09 and received the following error message: No map to state =A06
=A0You need to solve for more vectors in order to follow this state.
=A0Error termination via Lnk1e in /opt/appl/g09/l914.exe at Tue Jul 27
04:37:32 2010.

I have added enough excited states and I have reduced the maximun allowed step size during geometry optimizations but the problem remains.

What is wrong here?
Any help will be very appreciated

Thank you

Eddy Francis
Universidad Autonoma de Mexico UNAM
Mexico
--001636c5be9517edd3048d809d53--