From owner-chemistry@ccl.net Sun Jan 2 07:19:01 2011 From: "Eustis Soren soren.eustis-$-env.ethz.ch" To: CCL Subject: CCL:G: CASSCF Memory Requirements Message-Id: <-43495-110102071408-21868-EYqXH5q29MT+r7VVkf+EGQ{:}server.ccl.net> X-Original-From: "Eustis Soren" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="windows-1254" Date: Sun, 2 Jan 2011 13:13:55 +0100 MIME-Version: 1.0 Sent to CCL by: "Eustis Soren" [soren.eustis _ env.ethz.ch] Thanks to everyone for your helpful comments. First, to clarify, I am running G09 A.02 on either a linux workstation or through a supercomputing cluster. SOme things I have found that do not help the issue: 1) Increasing the memory as Gaussian requests in the error. If I do this, the program produces an error in which it asks for even more memory. The key issue is that I have tried this with over 8gb per processor for a 4 processor run and it still gives me this error. 2) Changing the root to 1 (rather than 2). 3) Increasing the MaxDisk directive. My sense, based on various comments, is that this is a G09 issue. It seems that others have not had this issue with G03. Regards, Soren -- Soren N. Eustis, Ph.D. ETH – Zurich Environmental Organic Chemistry Group Institute for Biogeochemistry and Pollutant Dynamics Universitatstrasse 16 CHN F33 8092 Zurich +41 44 632 93 48 (office) +41 44 632 14 38 (fax) soren^env.ethz.ch On 12/31/10 10:16 PM, "Yavuz Dede" wrote: >Soren, we make extensive use of CAS calculations with many different >software as well as Gaussian. We have G03 here and with the route section: > >cas(n,m)/basis opt=conical > >we are running conint optimizations at this very moment. So I find your >experience rather odd! Could you send me your input file and I'll give >it a try. > >Yavuz > >On 31-Dec-10 9:40 PM, Eustis Soren wrote: >> Yavuz, >> >> Thanks for your comments. I have tried this as well. It seems that >> the operation causes this error regardless of energy state or if >>gradients >> are required. I communicated with a chemist who said that this error >>was >> found in G09, but not G03. I have tried this on my (modest) smp node, >>as >> well as our supercomputer cluste with massive amounts of memory. >> Regardless of the memory I give the routine - it always fails. I find >>it >> rather odd. >> >> Best, >> >> Soren >> -- >> >> Soren N. Eustis, Ph.D. >> ETH ­ Zurich >> Environmental Organic Chemistry Group >> Institute for Biogeochemistry and Pollutant Dynamics >> Universitatstrasse 16 >> CHN F33 >> 8092 Zurich >> >> +41 44 632 93 48 (office) >> +41 44 632 14 38 (fax) >> >> soren^env.ethz.ch >> >> >> >> On 12/31/10 6:56 PM, "Yavuz Dede" wrote: >> >>> Soren, if you want to locate con.int. between the lowest two states >>> (like S0-S1) exclude nroot=2, it will then run smoothly with modest >>> memory requirements. >>> >>> Best, >>> >>> Yavuz >>> >>> On 31-Dec-10 11:11 AM, Soren Eustis soren]~[env.ethz.ch wrote: >>>> Sent to CCL by: "Soren Eustis" [soren+*+env.ethz.ch] >>>> Greetings. I am trying to do a CASSCF(6,6) conical optimization of a >>>> medium sized molecule. Using the 6-31++G basis set, I end up with 350 >>>> basis functions. This is y first foray into CASSCF on Gaussian, and I >>>> feel that I must be making an error because the job always halts with >>>>a >>>> not enough memory error. I have tried increasing up to 8gb per >>>> processor (!) running 4 processors. This cannot be correct! I was >>>> being frugal by choosing a (6,6) active space, yet I am still running >>>> out of resources. I was unable to find a good discussion of casscf >>>> memory issues, so I am posting my question here. I would greatly >>>> appreciate some help with this. Abridged input and output below. >>>> >>>> Regards, >>>> >>>> Soren Eustis >>>> ETH - Zurich >>>> >>>> ************************************* >>>> Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 >>>> 31-Dec-2010 >>>> ****************************************** >>>> %chk=CASSCFConical.chk >>>> %mem=32GB >>>> %nprocshared=8 >>>> Will use up to 8 processors via shared memory. >>>> Default route: MaxDisk=2GB >>>> >>>>---------------------------------------------------------------------- >>>> # opt(conical) casscf(6,6,slaterdet,nroot=2)/6-31++g >>>>scrf=(iefpcm,solv >>>> ent=water) guess=save pop=savenlmo geom=connectivity >>>> >>>> >>>> **** >>>> >>>> electronic state of the initial guess is 1-A. >>>> Out-of-memory error in routine OMatEl (IEnd= 4294966401 MxCore= >>>> 4294966296) >>>> Use %mem=4097MW to provide the minimum amount of memory required to >>>> complete this step. >>>> Error termination via Lnk1e in /cluster/apps/gaussian/g09/l405.exe >>>>at >>>> Fri Dec 31 06:07:36 2010. >>>> Job cpu time: 0 days 0 hours 0 minutes 19.1 seconds. >>>> File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= >>>> 1 Scr= 1 >>>> >>>> >>>> >>>> -= This is automatically added to each message by the mailing script >>>>=- >>>> To recover the email address of the author of the message, please >>>>change>>>> Conferences: >>>>http://server.ccl.net/chemistry/announcements/conferences/>>>> >>>> >>>> >>>> >>> >>> -- >>> ||||||||||||||||||||||| >>> Yavuz Dede >>> GÜ-Fen Fakültesi >>> Kimya Bölümü >>> L-128 06500 Ankara >>> Tel: 312-202-1530 >>> Faks: 312-212-22-79 >>> |||||||||||||||||||| >>> Yavuz Dede, Ph.D. >>> Theoretical/Computational Chemistry >>> Gazi University >>> Faculty of Science >>> Department of Chemistry >>> 06500 Ankara TURKEY >>> http://w3.gazi.edu.tr/~dede/ydd.htm >>> |||||||||||||||||||||||||||||||||||| >>> >> > > >-- >||||||||||||||||||||||| >Yavuz Dede >GÜ-Fen Fakültesi >Kimya Bölümü >L-128 06500 Ankara >Tel: 312-202-1530 >Faks: 312-212-22-79 >|||||||||||||||||||| >Yavuz Dede, Ph.D. >Theoretical/Computational Chemistry >Gazi University >Faculty of Science >Department of Chemistry >06500 Ankara TURKEY >http://w3.gazi.edu.tr/~dede/ydd.htm >|||||||||||||||||||||||||||||||||||| > From owner-chemistry@ccl.net Sun Jan 2 07:53:01 2011 From: "Wojciech Kolodziejczyk dziecial]^[icnanotox.org" To: CCL Subject: CCL:G: .chk to .fchk Message-Id: <-43496-110102074426-32493-IzrrMKdTDfXTv5SN35uc8A|a|server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 2 Jan 2011 13:44:14 +0100 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial,,icnanotox.org] Hi and Happy New Year I am not sure if I undesrtand you. Did you try use formchk program form Gaussian package? formchk fil.chk file.fchk and you will have .fchk file done W. 2011/1/1 ABHISHEK SHAHI shahi.abhishek1984,,gmail.com : > Dear All, > >   I am doing AIM calculation using AIMALL and generation of .wfn file using > "# MP2(full)/aug-cc-pvtz OUTPUT=WFN DENSITY=CURRENT POP=NOAB FORCE NOSYMM" > route section by G03/G09 both. Now problem occurs when i run this .wfn with > AIMALL (AIMQB) having an error message "Invalid traditional wfn file ! > Normalisationhaek fail. Could be due to orientation inconsistency." > I have .chk file of all the system. How can i create .fchk from this .chk > file? This .fchk file will generate .wfn/.wfx file with right orientation by > using AIMQB (as mentioned by Todd A. Keith). So my main problem is "How can > i create .fchk from this .chk file? ". OR any valuable suggetion from your > side ?? > > Thanking a lot. > > Happy New year 2011 > > > With regards; >  ABHISHEK SHAHI > > Research Scholar > Inorganic and Physical Chemistry > Indian Institute Of Science > Bangalore-12 > E-mail:                  shahi()ipc.iisc.ernet.in >                                 shahi.abhishek1984()gmail.com > > > From owner-chemistry@ccl.net Sun Jan 2 10:13:00 2011 From: "Devendra Mani devdmani10*_*gmail.com" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43497-110101060205-2592-RDaKMk+0R+36bm1qU+J1EQ,,server.ccl.net> X-Original-From: Devendra Mani Content-Type: multipart/alternative; boundary=00163646d8e4e4a7950498c6d824 Date: Sat, 1 Jan 2011 16:31:56 +0530 MIME-Version: 1.0 Sent to CCL by: Devendra Mani [devdmani10|gmail.com] --00163646d8e4e4a7950498c6d824 Content-Type: text/plain; charset=ISO-8859-1 See the following link to find the mentioned files http://www.ccl.net/benzene-dimer On Fri, Dec 31, 2010 at 10:32 AM, Devendra Mani wrote: > Dear Eliac, > I have optimized structures for T-shape and Parallel shape dimer. Note > parallel shape dimer has two -ve frequencies. This negative freq problem you > can resolve by optimizing again with lower symmetry for the input geometry, > Find the attached files. Hope it will help you. > Wish you a happy, prosperous and successful new year. > > Regards, > Devendra > > On Thu, Dec 30, 2010 at 6:26 AM, Eliac Brown Eliacbrown*|*yahoo.com < > owner-chemistry[*]ccl.net> wrote: > >> >> Sent to CCL by: "Eliac Brown" [Eliacbrown%%yahoo.com] >> Dear All >> I tried couple of times to optimize the various conformations of benzene- >> benzene dimer (T-shape, displaced and sandwich), without any achievement. >> All >> of them went to the displaced conformations. I used MP2/6-311+G** level of >> optimization. >> So, I was wondering if you have the optimized structures of these >> conformations >> where I may start my calculation at. I would appreciate your help. >> Thanks >> Happy New Year to all >> Eliac>> >> >> > --00163646d8e4e4a7950498c6d824 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable See the following link to find the mentioned files http://www.ccl.net/benzene-dimer=

On Fri, Dec 31, 2010 at 10:32 AM, Devend= ra Mani <devdm= ani10[*]gmail.com> wrote:
Dear Eliac,
I = have optimized structures for T-shape and Parallel shape dimer. Note parall= el shape dimer has two -ve frequencies. This negative freq problem you can = resolve by optimizing again with lower symmetry for the input geometry, Fin= d the attached files. Hope it will help you.
=A0=A0=A0=A0 Wish you a happy, prosperous and successful new year.

R= egards,
Devendra

On Thu, Dec 30, 2010 at 6:26 A= M, Eliac Brown Eliacbrown*|*= yahoo.com <owner-chemistry[*]ccl.net> wrote:

Sent to CCL by: "Eliac =A0Brown" [Eliacbrown%%yahoo.com]
Dear All
I tried couple of times to optimize the various conformations of benzene- benzene dimer (T-shape, displaced and sandwich), without any achievement. A= ll
of them went to the displaced conformations. I used MP2/6-311+G** level of<= br> optimization.
So, I was wondering if you have the optimized structures of these conformat= ions
where I may start my calculation at. I would appreciate your help.
Thanks
Happy New Year to all
Eliac



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--00163646d8e4e4a7950498c6d824-- From owner-chemistry@ccl.net Sun Jan 2 22:13:00 2011 From: "Eliac Brown Eliacbrown%x%yahoo.com" To: CCL Subject: CCL:G: MEP maps Message-Id: <-43498-110102221131-1158-sWg2fl9H981ZeqAo0GYkrw,,server.ccl.net> X-Original-From: "Eliac Brown" Date: Sun, 2 Jan 2011 22:11:29 -0500 Sent to CCL by: "Eliac Brown" [Eliacbrown{:}yahoo.com] Dear All I calculated the MEP map of a small molecule using G03. In the map visualization using Gaussview3, I set the scale from -4 to -3 to get a multi- colour image (ranging from deep red to deep blue). Setting the scale from -4 to -3 without crossing over the zero worries me, does it mean whole the molecule has a negative electrostatic potential? Can I compare the MEP maps scaled at various ranges and calculated at different levels? How can I create the MEP using MOPAC 2009 and which program can be used to visualize the map? Thanks Eliac