From owner-chemistry@ccl.net Fri Sep 12 01:01:00 2014 From: "Duc Vu rigitpc-mail[A]yahoo.com.vn" To: CCL Subject: CCL:G: Gaussian Basis set for molecule contains C H O N P Ru Message-Id: <-50491-140911182537-22492-2oP+AU+/QiXKvQgxckNMYA*|*server.ccl.net> X-Original-From: "Duc Vu" Date: Thu, 11 Sep 2014 18:25:33 -0400 Sent to CCL by: "Duc Vu" [rigitpc-mail%x%yahoo.com.vn] To whom it may concern, I try to do a geometry optimization for a molecule that contain C, H, O, N, P and Ru using Gaussian 09 software. The input file contain the following: Ru 0 sdd **** C H N O P 0 6-31g* **** to specify which basis set is used for the elements in the molecule. However, when I submitted the job, it gave the infamous error 2070 Link died!. I know for sure that the basis set 6-31g* should contain P as well but it's not working. I don't know if there is any other reason though. When I tried the same job but with the following: Ru 0 sdd **** C H N O 0 6-31g* **** P 0 3-21g* **** the job ran fine without giving the 2070 error. Am I missing something in the input file? Thank you for your help! ## Input file ## %nprocshared=4 # opt freq=noraman b3lyp/genecp geom=connectivity iop(1/8=6) Test 1 0 2 Ru -0.86270400 -0.70137300 0.91037600 C -2.09957700 0.51715800 -0.09411000 C -2.94875400 1.19038400 -0.75943700 ~ ~ Ru 0 sdd **** C H N O P 0 6-31g* **** ## End ## From owner-chemistry@ccl.net Fri Sep 12 07:16:00 2014 From: "Limor shenar Jackson limorsj ~~ gmail.com" To: CCL Subject: CCL: Implementing caculation of SAB overlap of two Kohn-Sham determinants Message-Id: <-50492-140912062807-4395-Fqk45eP5S3z5OIOyLjKgOw:-:server.ccl.net> X-Original-From: "Limor shenar Jackson" Date: Fri, 12 Sep 2014 06:28:06 -0400 Sent to CCL by: "Limor shenar Jackson" [limorsj ~ gmail.com] Hello, I would like to implement SAB=which is the overlap of two Kohn-Sham determinants of two diabatic states. Can anybody help me with this calculation? For case of SAA and SBB it is required to get the value 1. Thank you! From owner-chemistry@ccl.net Fri Sep 12 11:47:00 2014 From: "Tue Ngo ngoanhtue2004(a)yahoo.com" To: CCL Subject: CCL:G: 1000 Basis functions limitation - Gaussian 09? Message-Id: <-50493-140912111118-11579-chjIumZ7QNyLJ1SK6RPr/g.:.server.ccl.net> X-Original-From: "Tue Ngo" Date: Fri, 12 Sep 2014 11:11:17 -0400 Sent to CCL by: "Tue Ngo" [ngoanhtue2004*yahoo.com] Does anyone know if there is a limitation of the number of basis functions for freq calculation in Gaussian 09? I have 2 freq calculations, one has 879 basis functions and the other one has 1047 basis functions. Gaussian 09 couldn't finish the 1047 basis function calculation no matter how much memory I gave the job. Here is my input file %nprocshared=1 %rwf=Mol1.rwf %nosave %mem=31GB %chk=Mol1.chk #p freq=noraman rb3lyp scrf=(check,solvent=methanol) nosymm guess=tcheck chkbas genchk geom=allcheck I'd optimized the molecule at the same level of theory, so I used the check point file to do freq calculation and every time, I get 2070 link die message. There is no additional useful error message in the output file...The last line in the output file is: " Leave Link 1110 at Sat Jul 12 17:32:22 2014, MaxMem= 1744830464 cpu: 3662.0" I've searched Google and the forum for an answer to my question, but it didn't seem I could find it. I've been working on this calculation and other calculations in the past couple months, but this one calculation just keep holding me off, or every time I need freq calculation of more than 1000 basis function, I hit this brick wall. I appreciate any input/ thought to this question! Cheers! A From owner-chemistry@ccl.net Fri Sep 12 13:02:01 2014 From: "Adam Tenderholt atenderholt(0)gmail.com" To: CCL Subject: CCL:G: 1000 Basis functions limitation - Gaussian 09? Message-Id: <-50494-140912130021-16762-chKzFRpKWzla0G5wkLXr3g : server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=001a1132e8e40c7af80502e13883 Date: Fri, 12 Sep 2014 09:59:54 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt- -gmail.com] --001a1132e8e40c7af80502e13883 Content-Type: text/plain; charset=UTF-8 It looks like you aren't approaching anywhere near your memory limit (MaxMem ~= 1.7G). How large are your RWF files? Perhaps those are exceeding system limits. I used to have jobs that would crash once the RWF files reached ~2GB, due to (what I assumed) was the max file size imposed by the operating system. Splitting the RWF files seemed to fix it. See the following for more info: http://www.gaussian.com/g_tech/g_ur/m_running.htm Adam On Fri, Sep 12, 2014 at 8:11 AM, Tue Ngo ngoanhtue2004(a)yahoo.com < owner-chemistry:ccl.net> wrote: > > Sent to CCL by: "Tue Ngo" [ngoanhtue2004*yahoo.com] > Does anyone know if there is a limitation of the number of basis > functions for freq calculation in Gaussian 09? > > I have 2 freq calculations, one has 879 basis functions and the other > one has 1047 basis functions. Gaussian 09 couldn't finish the 1047 > basis function calculation no matter how much memory I gave the job. > > Here is my input file > > %nprocshared=1 > %rwf=Mol1.rwf > %nosave > %mem=31GB > %chk=Mol1.chk > #p freq=noraman rb3lyp scrf=(check,solvent=methanol) nosymm > guess=tcheck chkbas genchk geom=allcheck > > I'd optimized the molecule at the same level of theory, so I used the > check point file to do freq calculation and every time, I get 2070 > link die message. There is no additional useful error message in the > output file...The last line in the output file is: > > " Leave Link 1110 at Sat Jul 12 17:32:22 2014, MaxMem= 1744830464 cpu: > 3662.0" > > I've searched Google and the forum for an answer to my question, but > it didn't seem I could find it. I've been working on this calculation > and other calculations in the past couple months, but this one > calculation just keep holding me off, or every time I need freq > calculation of more than 1000 basis function, I hit this brick wall. > > I appreciate any input/ thought to this question! > > Cheers! > A> > > --001a1132e8e40c7af80502e13883 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
It looks like you aren't approaching anywhere near you= r memory limit (MaxMem ~=3D 1.7G). How large are your RWF files? Perhaps th= ose are exceeding system limits. I used to have jobs that would crash once = the RWF files reached ~2GB, due to (what I assumed) was the max file size i= mposed by the operating system. Splitting the RWF files seemed to fix it. S= ee the following for more info:


Adam


On Fri, Sep 12,= 2014 at 8:11 AM, Tue Ngo ngoanhtue2004(a)yaho= o.com <owner-chemistry:ccl.net> wrote:

Sent to CCL by: "Tue=C2=A0 Ngo" [ngoanhtue2004*yahoo.com]
Does anyone know if there is a limitation of the number of basis
functions for freq calculation in Gaussian 09?

I have 2 freq calculations, one has 879 basis functions and the other
one has 1047 basis functions. Gaussian 09 couldn't finish the 1047
basis function calculation no matter how much memory I gave the job.

Here is my input file

%nprocshared=3D1
%rwf=3DMol1.rwf
%nosave
%mem=3D31GB
%chk=3DMol1.chk
#p freq=3Dnoraman rb3lyp scrf=3D(check,solvent=3Dmethanol) nosymm
guess=3Dtcheck chkbas genchk geom=3Dallcheck

I'd optimized the molecule at the same level of theory, so I used the check point file to do freq calculation and every time, I get 2070
link die message. There is no additional useful error message in the
output file...The last line in the output file is:

" Leave Link 1110 at Sat Jul 12 17:32:22 2014, MaxMem=3D 1744830464 cp= u:
3662.0"

I've searched Google and the forum for an answer to my question, but it didn't seem I could find it. I've been working on this calculati= on
and other calculations in the past couple months, but this one
calculation just keep holding me off, or every time I need freq
calculation of more than 1000 basis function, I hit this brick wall.

I appreciate any input/ thought to this question!

Cheers!
A



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--001a1132e8e40c7af80502e13883-- From owner-chemistry@ccl.net Fri Sep 12 14:12:00 2014 From: "Ol Ga eurisco1-$-pochta.ru" To: CCL Subject: CCL:G: Gaussian Basis set for molecule contains C H O N P Ru Message-Id: <-50495-140912102108-6953-fA+22vO2sbYOEdAewBZhOw{:}server.ccl.net> X-Original-From: "Ol Ga" Date: Fri, 12 Sep 2014 10:21:05 -0400 Sent to CCL by: "Ol Ga" [eurisco1{=}pochta.ru] Dear Duc Vu, I suggest to try this route card: # opt freq=noraman b3lyp/genecp pseudo=read iop(1/8=6) Title Card Required 0 1 {coordinates} {blank line} Ru 0 sdd **** C H N P 0 6-31g* **** {blank line} Ru 0 sdd Sincerely, OlGa ============ > From: Duc Vu rigitpc-mail[A]yahoo.com.vn Sent: Friday, September 12, 2014 2:25 AM To: Ga, Ol Subject: CCL:G: Gaussian Basis set for molecule contains C H O N P Ru Sent to CCL by: "Duc Vu" [rigitpc-mail%x%yahoo.com.vn] To whom it may concern, I try to do a geometry optimization for a molecule that contain C, H, O, N, P and Ru using Gaussian 09 software. The input file contain the following: Ru 0 sdd **** C H N O P 0 6-31g* **** to specify which basis set is used for the elements in the molecule. However, when I submitted the job, it gave the infamous error 2070 Link died!. I know for sure that the basis set 6-31g* should contain P as well but it's not working. I don't know if there is any other reason though. When I tried the same job but with the following: Ru 0 sdd **** C H N O 0 6-31g* **** P 0 3-21g* **** the job ran fine without giving the 2070 error. Am I missing something in the input file? Thank you for your help! ## Input file ## %nprocshared=4 # opt freq=noraman b3lyp/genecp geom=connectivity iop(1/8=6) Test 1 0 2 Ru -0.86270400 -0.70137300 0.91037600 C -2.09957700 0.51715800 -0.09411000 C -2.94875400 1.19038400 -0.75943700 ~ ~ Ru 0 sdd **** C H N O P 0 6-31g* **** ## End ##