From owner-chemistry@ccl.net Sat Jan 8 02:21:01 2011 From: "Ehsan shakerzadeh ehsan_shakerzadeh**yahoo.com" To: CCL Subject: CCL: Software for calculating DOS in windows Message-Id: <-43556-110108013303-12050-yAZ15DO9HVRTaDJO3ylpfg() server.ccl.net> X-Original-From: "Ehsan shakerzadeh" Date: Sat, 8 Jan 2011 01:33:02 -0500 Sent to CCL by: "Ehsan shakerzadeh" [ehsan_shakerzadeh|yahoo.com] Dear all, I would be pleased if any one tell me with what software I can calculate Density of States (DOS)? All the software I found work with Linux. I want softwar for windows. From owner-chemistry@ccl.net Sat Jan 8 03:02:00 2011 From: "Jason Swails swails=qtp.ufl.edu" To: CCL Subject: CCL: Software for calculating DOS in windows Message-Id: <-43557-110108030018-24373-gJKokDZHWSap5rm98+rrIw++server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=0015175cba1869a8bb0499511f9c Date: Sat, 8 Jan 2011 03:00:05 -0500 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails]![qtp.ufl.edu] --0015175cba1869a8bb0499511f9c Content-Type: text/plain; charset=ISO-8859-1 Linux typically has a better selection of scientific software since it's more accommodating to open computing. You can always try compiling the linux tools with Cygwin (linux environment on Windows), or running Linux in a virtual machine under VirtualBox. Sadly I know of no software to suggest as a direct answer to your question. All the best, Jason On Sat, Jan 8, 2011 at 1:33 AM, Ehsan shakerzadeh ehsan_shakerzadeh** yahoo.com wrote: > > Sent to CCL by: "Ehsan shakerzadeh" [ehsan_shakerzadeh|yahoo.com] > Dear all, > I would be pleased if any one tell me with what software I can calculate > Density of States (DOS)? > All the software I found work with Linux. > I want softwar for windows.> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --0015175cba1869a8bb0499511f9c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Linux typically has a better selection of scientific software since it'= s more accommodating to open computing.=A0 You can always try compiling the= linux tools with Cygwin (linux environment on Windows), or running Linux i= n a virtual machine under VirtualBox.

Sadly I know of no software to suggest as a direct answer to your quest= ion.

All the best,
Jason

On Sat= , Jan 8, 2011 at 1:33 AM, Ehsan shakerzadeh ehsan_shakerzadeh**yahoo.com <owner-chemistry(0)ccl.net> wrote:

Sent to CCL by: "Ehsan =A0shakerzadeh" [ehsan_shakerzadeh|yahoo.com]
Dear all,
I would be pleased if any one tell me with what software I can calculate De= nsity of States (DOS)?
All the software I found work with Linux.
I want softwar for windows.



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--0015175cba1869a8bb0499511f9c-- From owner-chemistry@ccl.net Sat Jan 8 05:57:01 2011 From: "Haibin Scopus lihb734 ~~ yahoo.com" To: CCL Subject: CCL:G: Software for calculating DOS in windows Message-Id: <-43558-110108055624-11329-CIPC/td8Nz8o3G2FJlW0IA-.-server.ccl.net> X-Original-From: Haibin Scopus Content-Type: multipart/alternative; boundary="0-1313221673-1294484171=:4544" Date: Sat, 8 Jan 2011 02:56:11 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734(a)yahoo.com] --0-1313221673-1294484171=:4544 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ehsan, =A0=A0 You can try GaussSum http://gausssum.sourceforge.net/=A0to perform D= OS calculation after you have perfomed quantum chemistry calculation such a= s using Gaussian, ADF, Gamess. =A0your sincerely Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University=20 changchun, Jilin, 130024 PR CHINA E-mail: lihb734(a)nenu.edu.cn; lihb734(a)yahoo.com http://www.nenu.edu.cn --- On Sat, 1/8/11, Ehsan shakerzadeh ehsan_shakerzadeh**yahoo.com wrote: > From: Ehsan shakerzadeh ehsan_shakerzadeh**yahoo.com Subject: CCL: Software for calculating DOS in windows To: "Li, Hai-Bin " Date: Saturday, January 8, 2011, 6:33 AM Sent to CCL by: "Ehsan=A0 shakerzadeh" [ehsan_shakerzadeh|yahoo.com] Dear all, I would be pleased if any one tell me with what software I can calculate De= nsity of States (DOS)? All the software I found work with Linux. I want softwar for windows. -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-1313221673-1294484171=:4544 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A=0A --0-1313221673-1294484171=:4544-- From owner-chemistry@ccl.net Sat Jan 8 10:58:00 2011 From: "Close, David M. CLOSED\a/mail.etsu.edu" To: CCL Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in Gaussian Message-Id: <-43559-110108105645-18378-1kRxxUwPnFP7nSj2R5qDJA[#]server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 8 Jan 2011 15:56:27 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED-x-mail.etsu.edu] Yu: In the output there is the normal MP2 energy and then a PMP2 energy, followed by three values of S2. The first value of S2 is greater than 1? That's from the normal MP2 run. But the next value of S2 comes from the projected MP2 run, and this should be somewhat closer to 0.75. Is it? Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed==etsu.edu*_*ccl.net [mailto:owner-chemistry+closed==etsu.edu*_*ccl.net] On Behalf Of Decai Yu decaiyu23:-:yahoo.com Sent: Friday, January 07, 2011 6:44 PM To: Close, David M. Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in Gaussian Sent to CCL by: Decai Yu [decaiyu23,yahoo.com] Dear All, I have encountered significant spin-contamination with MP2 and CCSD using Gaussian 09. Can anyone comment on how to eliminate the spin contamination using Gaussian? Your help is appreciated. Regards, Decai Yuhttp://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 Sat Jan 8 11:33:01 2011 From: "Davor Sakic davor.sakic__gmail.com" To: CCL Subject: CCL:G: Restart Oniom in G09 Message-Id: <-43560-110108022333-22911-9/BO6zVaZTSJV6IXPsFC1g**server.ccl.net> X-Original-From: Davor Sakic Content-Type: multipart/alternative; boundary=Apple-Mail-10-484101862 Date: Sat, 8 Jan 2011 08:23:17 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Davor Sakic [davor.sakic^_^gmail.com] --Apple-Mail-10-484101862 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi, How is checkpoint file defined? As a full path, or just as a file? Try = defining it just as a file, not as a full path. Maybe it will help. Best regards Davor Sakic Research Assistant Faculty of Pharmacy and Biochemistry, Univ. of Zagreb, Croatia On 8. sij. 2011., at 00:17, Jacqueline Cawthray jcawth01**gmail.com = wrote: > Dr. Dipankar Roy, >=20 > Thanks so much for your suggestion. However I still encounter the same = problem with the job terminating due to "non-existent file". Perhaps I = am missing something else? >=20 > Thanks > JC >=20 > On Fri, Jan 7, 2011 at 12:43 PM, dipankar roy theodip a gmail.com = wrote: >=20 > Sent to CCL by: dipankar roy [theodip : gmail.com] > Hi, >=20 > Use 'OPT=3Drestart' only without 'geom=3Dcheckpoint' >=20 > Please see http://www.gaussian.com/g_tech/g_ur/k_opt.htm for more = information. >=20 > Hope this helps. >=20 > Dipankar Roy > -- > ----------------------------------- > Dr. Dipankar Roy > Research Associate > Hunter College (CUNY) > 695 Park Avenue > New York, USA > NY-10065 > ----------------------------------- >=20 > On Fri, Jan 7, 2011 at 2:41 PM, jacqueline cawthray > jcawth01=3D=3D=3Dgmail.com wrote: > > > > Sent to CCL by: "jacqueline cawthray" [jcawth01,+,gmail.com] > > Hi, > > > > I wish to know if it is possible to restart an ONIOM opt job in g09 = that > > terminated due to exceeded wall time. I have tried: > > > > # opt=3Drestart geom=3Dcheck guess=3Dread > > > > and > > > > # opt=3Drestart oniom(hf/3-21+g*:amber) geom=3Dcheckpoint > > > > but it terminates with : > > > > > > 1/14=3D-1,18=3D1000020,19=3D15,52=3D2,64=3D3,115=3D4/3(-16); > > 2/9=3D110/2; > > 99//99; > > > > = GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Berny optimization. > > Restoring state from the checkpoint file = "P1-BX1-Omopt-restart.chk". > > FileIO operation on non-existent file. > > > > even though the chk point file is present. > > > > I would be grateful for any suggestions. > > > > Best regards > > JC> => => => > > > > >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY]*[ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST]*[ccl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20 >=20>=20>=20 >=20 >=20 >=20 >=20 > --=20 > Jacqueline Cawthray, Ph.D. >=20 > Orvig Research Group > Department of Chemistry > University of British Columbia > 2036 Main Mall > Vancouver, BC, V6T 2A3 > Ph: 604-822-8632 > Email: jcawth01]*[chem.ubc.ca >=20 >=20 --Apple-Mail-10-484101862 Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Hi,
How is checkpoint file defined? As a full path, or just as a file? Try defining it just as a file, not as a full path. Maybe it will help.
Best regards

Davor Sakic
Research Assistant
Faculty of Pharmacy and Biochemistry, Univ. of Zagreb, Croatia


On 8. sij. 2011., at 00:17, Jacqueline Cawthray jcawth01**gmail.com wrote:

Dr. Dipankar Roy,

Thanks so much for your suggestion. However I still encounter the same problem with the job terminating due to "non-existent file". Perhaps I am missing something else?

Thanks
JC

On Fri, Jan 7, 2011 at 12:43 PM, dipankar roy theodip a gmail.com <owner-chemistry]*[ccl.net> wrote:

Sent to CCL by: dipankar roy [theodip : gmail.com]
Hi,

Use 'OPT=restart' only without 'geom=checkpoint'

Please see http://www.gaussian.com/g_tech/g_ur/k_opt.htm for more information.

Hope this helps.

Dipankar Roy
--
-----------------------------------
Dr. Dipankar Roy
Research Associate
Hunter College (CUNY)
695 Park Avenue
New York, USA
NY-10065
-----------------------------------

On Fri, Jan 7, 2011 at 2:41 PM, jacqueline cawthray
jcawth01===gmail.com <owner-chemistry-.-ccl.net> wrote:
>
> Sent to CCL by: "jacqueline  cawthray" [jcawth01,+,gmail.com]
> Hi,
>
> I wish to know if it is possible to restart an ONIOM opt job in g09 that
> terminated due to exceeded wall time. I have tried:
>
> # opt=restart geom=check guess=read
>
> and
>
> # opt=restart oniom(hf/3-21+g*:amber) geom=checkpoint
>
> but it terminates with :
>
>
> 1/14=-1,18=1000020,19=15,52=2,64=3,115=4/3(-16);
>  2/9=110/2;
>  99//99;
>
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>  Berny optimization.
>  Restoring state from the checkpoint file "P1-BX1-Omopt-restart.chk".
>  FileIO operation on non-existent file.
>
> even though the chk point file is present.
>
> I would be grateful for any suggestions.
>
> Best regards
> JC>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt>
>
>





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     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
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     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Jacqueline Cawthray, Ph.D.

Orvig Research Group
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, BC, V6T 2A3
Ph: 604-822-8632
Email: jcawth01]*[chem.ubc.ca



--Apple-Mail-10-484101862-- From owner-chemistry@ccl.net Sat Jan 8 12:07:00 2011 From: "Jim Kress ccl_nospam/a\kressworks.com" To: CCL Subject: CCL: Software for calculating DOS in windows Message-Id: <-43561-110108110738-10476-EM1GEjDfj4PfCJCVOoWgFA{}server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 8 Jan 2011 11:07:25 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam-,-kressworks.com] Try AOMix http://www.sg-chem.net/aomix/ Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com..ccl.net [mailto:owner- > chemistry+ccl_nospam==kressworks.com..ccl.net] On Behalf Of Ehsan > shakerzadeh ehsan_shakerzadeh**yahoo.com > Sent: Saturday, January 08, 2011 1:33 AM > To: Kress, Jim > Subject: CCL: Software for calculating DOS in windows > > > Sent to CCL by: "Ehsan shakerzadeh" [ehsan_shakerzadeh|yahoo.com] > Dear all, > I would be pleased if any one tell me with what software I can > calculate Density of States (DOS)? > All the software I found work with Linux. > I want softwar for windows.> To recover the email address of the author of the message, please > change> From owner-chemistry@ccl.net Sat Jan 8 12:42:00 2011 From: "M SHABBIR agri_chemist-*-yahoo.com" To: CCL Subject: CCL:G: Gauss View 5 with Macintosh to make new cub Message-Id: <-43562-110108115004-17604-iA0gUcbe9Ggzkc2J7w6ojg]~[server.ccl.net> X-Original-From: "M SHABBIR" Date: Sat, 8 Jan 2011 11:50:03 -0500 Sent to CCL by: "M SHABBIR" [agri_chemist:_:yahoo.com] Dear Rzepa, Henry, Thanks for your comments. I have already installed G09 and then try Gaussview. Your second comment looks effective to patch cubgen with Mac OS. Can you explain a little more in detail how to patch the c shell of MacOs with cubgen? thanks > "Rzepa, Henry h.rzepa*o*imperial.ac.uk" wrote: > > Sent to CCL by: "Rzepa, Henry" [h.rzepa:+:imperial.ac.uk] > >Sent to CCL by: "M shabbir" [agri_chemist]|[yahoo.com] > >Dear CCL Colleagues, > >We are using unix system for our calculations with G09. I formate the chk file using unix system and > >take fchk file out for opening it in GaussView 5 installed in Macintosh. > > > >Now the problem is that when I open the fchk file and go to surfaces/counter option for making cub > >file I could not find the option for new cube. > >It shows option for load a cub but not for new cube. The same fchk file I can use to make new cub on > >GaussView installed in Windows. Is anyone knows about the above solution? or any comment how to > >install properly Gauss View in Macintosh operating system so that we can make new cub files. > > > A new cube is generated by cubegen, which is part of the Gaussian 09 package. so you need to install that first before installing Gaussview. You also need to have your environment variables set (Gaussian is odd because it does not use the default Mac OS X bash shell but the c shell) so that the path to cubegen is found by Gaussview. > -- > > +44 (020) 7594 5774 (Voice); Blog: http://www.ch.ic.ac.uk/rzepa/blog/ > Dept. Chemistry, Imperial College London, SW7 2AZ, UK. > > (Voracious anti-spam filter in operation for received email. > If expected reply not received, please phone/fax). > > From owner-chemistry@ccl.net Sat Jan 8 13:52:00 2011 From: "Jacqueline Cawthray jcawth01**gmail.com" To: CCL Subject: CCL:G: Restart Oniom in G09 Message-Id: <-43563-110108134909-10048-j8LhIwsaWJR8Ye3vxRJRdg=server.ccl.net> X-Original-From: Jacqueline Cawthray Content-Type: multipart/alternative; boundary=20cf30564493f0f10f04995a2fcc Date: Sat, 8 Jan 2011 10:48:57 -0800 MIME-Version: 1.0 Sent to CCL by: Jacqueline Cawthray [jcawth01]~[gmail.com] --20cf30564493f0f10f04995a2fcc Content-Type: text/plain; charset=ISO-8859-1 Hi, The checkpoint is defined as a file (no pathname). Thanks for the suggestion though. Regards Jacquie On Fri, Jan 7, 2011 at 11:23 PM, Davor Sakic davor.sakic__gmail.com < owner-chemistry%ccl.net> wrote: > Hi, > How is checkpoint file defined? As a full path, or just as a file? Try > defining it just as a file, not as a full path. Maybe it will help. > Best regards > > Davor Sakic > Research Assistant > Faculty of Pharmacy and Biochemistry, Univ. of Zagreb, Croatia > > > On 8. sij. 2011., at 00:17, Jacqueline Cawthray jcawth01**gmail.com wrote: > > Dr. Dipankar Roy, > > Thanks so much for your suggestion. However I still encounter the same > problem with the job terminating due to "non-existent file". Perhaps I am > missing something else? > > Thanks > JC > > On Fri, Jan 7, 2011 at 12:43 PM, dipankar roy theodip a gmail.com < > owner-chemistry]*[ccl.net> wrote: > >> >> Sent to CCL by: dipankar roy [theodip : gmail.com] >> Hi, >> >> Use 'OPT=restart' only without 'geom=checkpoint' >> >> Please see http://www.gaussian.com/g_tech/g_ur/k_opt.htm for more >> information. >> >> Hope this helps. >> >> Dipankar Roy >> -- >> ----------------------------------- >> Dr. Dipankar Roy >> Research Associate >> Hunter College (CUNY) >> 695 Park Avenue >> New York, USA >> NY-10065 >> ----------------------------------- >> >> On Fri, Jan 7, 2011 at 2:41 PM, jacqueline cawthray >> jcawth01===gmail.com wrote: >> > >> > Sent to CCL by: "jacqueline cawthray" [jcawth01,+,gmail.com] >> > Hi, >> > >> > I wish to know if it is possible to restart an ONIOM opt job in g09 that >> > terminated due to exceeded wall time. I have tried: >> > >> > # opt=restart geom=check guess=read >> > >> > and >> > >> > # opt=restart oniom(hf/3-21+g*:amber) geom=checkpoint >> > >> > but it terminates with : >> > >> > >> > 1/14=-1,18=1000020,19=15,52=2,64=3,115=4/3(-16); >> > 2/9=110/2; >> > 99//99; >> > >> > >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> > Berny optimization. >> > Restoring state from the checkpoint file "P1-BX1-Omopt-restart.chk". >> > FileIO operation on non-existent file. >> > >> > even though the chk point file is present. >> > >> > I would be grateful for any suggestions. >> > >> > Best regards >> > JC> >> > >> > >> >> >> >> >> >> E-mail to subscribers: CHEMISTRY]*[ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST]*[ccl.net or use>> >> >> > > > -- > > > > -- --20cf30564493f0f10f04995a2fcc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
The checkpoint is defined as a file (no pathname). Thanks for the s= uggestion though.

Regards
Jacquie
On Fri, Jan 7, 2011 at 11:23 PM, Davor Sakic davor.sakic__gmail.com <owner-chemistry%cc= l.net> wrote:
Hi,How is checkpoint file defined? As a full path, or just as a file? Try def= ining it just as a file, not as a full path. Maybe it will help.
Best regards

Davor Sakic
Research A= ssistant
Faculty of Pharmacy and Biochemistry, Univ. of Zagreb, C= roatia


On 8. sij. 2011., at 00:17, J= acqueline Cawthray jcawth01**gmail.com wrote:

Dr. Dipankar Roy,

Thanks s= o much for your suggestion. However I still encounter the same problem with= the job terminating due to "non-existent file". Perhaps I am mis= sing something else?

Thanks
JC

On Fri= , Jan 7, 2011 at 12:43 PM, dipankar roy theodip a gmail.com <owner-chemistry]*[ccl.net> wrote:

Sent to CCL by: dipankar roy [theodip : gmail.com]
Hi,

Use 'OPT=3Drestart' only without 'geom=3Dcheckpoint'

Please see http://www.gaussian.com/g_tech/g_ur/k_opt.htm for more info= rmation.

Hope this helps.

Dipankar Roy
--
-----------------------------------
Dr. Dipankar Roy
Research Associate
Hunter College (CUNY)
695 Park Avenue
New York, USA
NY-10065
-----------------------------------

On Fri, Jan 7, 2011 at 2:41 PM, jacqueline cawthray
jcawth01=3D=3D=3Dgmail.com<= /a> <owner-chemistry-.-ccl= .net> wrote:
>
> Sent to CCL by: "jacqueline =A0cawthray" [jcawth01,+,gmail.com]
> Hi,
>
> I wish to know if it is possible to restart an ONIOM opt job in g09 th= at
> terminated due to exceeded wall time. I have tried:
>
> # opt=3Drestart geom=3Dcheck guess=3Dread
>
> and
>
> # opt=3Drestart oniom(hf/3-21+g*:amber) geom=3Dcheckpoint
>
> but it terminates with :
>
>
> 1/14=3D-1,18=3D1000020,19=3D15,52=3D2,64=3D3,115=3D4/3(-16);
> =A02/9=3D110/2;
> =A099//99;
>
> =A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGra= dGrad
> =A0Berny optimization.
> =A0Restoring state from the checkpoint file "P1-BX1-Omopt-restart= .chk".
> =A0FileIO operation on non-existent file.
>
> even though the chk point file is present.
>
> I would be grateful for any suggestions.
>
> Best regards
> JC> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message>= ; =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 = =A0http://www= .ccl.net/spammers.txt>
>
>





E-mail to subscribers: CHEMISTRY]*[ccl.net or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST]*[ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml


=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

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--20cf30564493f0f10f04995a2fcc-- From owner-chemistry@ccl.net Sat Jan 8 15:18:00 2011 From: "Olawale Lukman Olasunkanmi waleolasunkanmi ~ gmail.com" To: CCL Subject: CCL: MOPAC job,which other way? Message-Id: <-43564-110108145200-26950-MpVT5GWsqZ1k0NgZCcSLdQ*server.ccl.net> X-Original-From: "Olawale Lukman Olasunkanmi" Date: Sat, 8 Jan 2011 14:51:59 -0500 Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi__gmail.com] when I want to run calculations with MOPAC I go thus: - I draw the molecule with chemdraw - I save the 3D model as a mopac input file - I then open the saved file with mopac the geometry optimization is done automatically, using default settings. But the problem is, I need more than the default settings. I want to use the mopac keywords. Kindly, explain how I can do it so that I can use the various keywords to suite my calculations. Thank you. From owner-chemistry@ccl.net Sat Jan 8 17:25:00 2011 From: "Sergio Emanuel Galembeck segalemb#%#usp.br" To: CCL Subject: CCL: MOPAC job,which other way? Message-Id: <-43565-110108172308-24254-21JROXcJaCUQiwFwz0f/EA-$-server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sat, 08 Jan 2011 20:22:54 -0200 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb###usp.br] Dear Olawale, Searching for mopac manual in google, it is possible to find the manual on line: http://openmopac.net/manual/index.html Best regards, Sergio Citando "Olawale Lukman Olasunkanmi waleolasunkanmi ~ gmail.com" : > > Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi__gmail.com] > when I want to run calculations with MOPAC I go thus: > - I draw the molecule with chemdraw > - I save the 3D model as a mopac input file > - I then open the saved file with mopac > the geometry optimization is done automatically, using default settings. > But the problem is, I need more than the default settings. I want to > use the mopac keywords. Kindly, explain how I can do it so that I > can use the various keywords to suite my calculations. > Thank you.> > > From owner-chemistry@ccl.net Sat Jan 8 18:00:00 2011 From: "Arindam Ganguly arindamganguly_-_gmail.com" To: CCL Subject: CCL: QSAR/QSPR for Polymers Message-Id: <-43566-110108174619-4472-I7FamLqNVrMKDXxvZSjveg##server.ccl.net> X-Original-From: "Arindam Ganguly" Date: Sat, 8 Jan 2011 17:46:18 -0500 Sent to CCL by: "Arindam Ganguly" [arindamganguly*o*gmail.com] To CCL Members, Wish you A Very Happy New Year. I am reaching to all of you for information regarding QSAR/QSPR for Polymers. Could you please guide me to any review papers, research groups or textbook which introduces the concept of QSAR/QSPR for Polymers. Thank you all for your time and consideration. Sincerely, Arindam From owner-chemistry@ccl.net Sat Jan 8 19:30:00 2011 From: "Dave.Winkler|*|csiro.au" To: CCL Subject: CCL: QSAR/QSPR for Polymers Message-Id: <-43567-110108192608-4605-UGDCcJVilowrepIFmAWPkQ-x-server.ccl.net> X-Original-From: Content-Language: en-AU Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 9 Jan 2011 11:23:48 +1100 MIME-Version: 1.0 Sent to CCL by: [Dave.Winkler(-)csiro.au] We have just completed a comprehensive critical review of QSPR in polymers and materials which is under consideration by Chemical Reviews. Hopefully this will be accepted and in press soon. Prof. Dave Winkler Senior Principal Research Scientist Biomaterials & Regenerative Medicine CSIRO Materials Science and Engineering Clayton 3168, Australia ________________________________________ > From: owner-chemistry+dave.winkler==csiro.au/a\ccl.net [owner-chemistry+dave.winkler==csiro.au/a\ccl.net] On Behalf Of Arindam Ganguly arindamganguly_-_gmail.com [owner-chemistry/a\ccl.net] Sent: Sunday, 9 January 2011 9:46 AM To: Winkler, Dave (CMSE, Clayton) Subject: CCL: QSAR/QSPR for Polymers Sent to CCL by: "Arindam Ganguly" [arindamganguly*o*gmail.com] To CCL Members, Wish you A Very Happy New Year. I am reaching to all of you for information regarding QSAR/QSPR for Polymers. Could you please guide me to any review papers, research groups or textbook which introduces the concept of QSAR/QSPR for Polymers. Thank you all for your time and consideration. Sincerely, Arindamhttp://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 Sat Jan 8 20:25:00 2011 From: "Olawale Lukman Olasunkanmi waleolasunkanmi##gmail.com" To: CCL Subject: CCL: to orca users! Message-Id: <-43568-110108151646-28455-4FHG/9XGMlaK78hTzvnunw.@.server.ccl.net> X-Original-From: "Olawale Lukman Olasunkanmi" Date: Sat, 8 Jan 2011 15:16:45 -0500 Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi:gmail.com] Hi, Kindly explain to me in simple manner, how I can create orca input file. I have gone through the manuals, I cannot get it right. This is what I have tried: I copied a sample input codes from a manual and pasted it in notepad. I saved it as a .dat file in the orca folder. I went to the command prompt and typed in the orca directory: orca myinputfile But it all resulted in an error. Thank you in anticipation of your response. From owner-chemistry@ccl.net Sat Jan 8 21:00:00 2011 From: "Thomas Patko tpatko\a/gmail.com" To: CCL Subject: CCL: MOPAC job,which other way? Message-Id: <-43569-110108181227-11454-tcVvgveEkyQWMrPBBYS+vQ|-|server.ccl.net> X-Original-From: Thomas Patko Content-Type: multipart/alternative; boundary=0016e6d7eebc59367d04995ddca9 Date: Sat, 8 Jan 2011 15:11:54 -0800 MIME-Version: 1.0 Sent to CCL by: Thomas Patko [tpatko . gmail.com] --0016e6d7eebc59367d04995ddca9 Content-Type: text/plain; charset=ISO-8859-1 I typically run MOPAC 2009 using WebMO whether on Linux, Mac or Windows: http://www.webmo.net/ The offer support for MOPAC 2009, and there is a fully functional free version available (although some features are restricted to the commercial version). Cheers, Thomas On Sat, Jan 8, 2011 at 11:51 AM, Olawale Lukman Olasunkanmi waleolasunkanmi ~ gmail.com wrote: > > Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi__gmail.com] > when I want to run calculations with MOPAC I go thus: > - I draw the molecule with chemdraw > - I save the 3D model as a mopac input file > - I then open the saved file with mopac > the geometry optimization is done automatically, using default settings. > But the problem is, I need more than the default settings. I want to use > the mopac keywords. Kindly, explain how I can do it so that I can use the > various keywords to suite my calculations. > Thank you.> > > --0016e6d7eebc59367d04995ddca9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I typically run MOPAC 2009 using WebMO whether on Linux, Mac or Windows:
http://www.webmo.net/

The= offer support for MOPAC 2009, and there is a fully functional free version= available (although some features are restricted to the commercial version= ).

Cheers,

Thomas

On Sat, Jan 8, = 2011 at 11:51 AM, Olawale Lukman Olasunkanmi waleolasunkanmi ~ gmail.com <owner-chemistry++ccl.net> wrote:

Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi__gmail.com= ]
when I want to run calculations with MOPAC I go thus:
- I draw the molecule with chemdraw
- I save the 3D model as a mopac input file
- I then open the saved file with mopac
the geometry optimization is done automatically, using default settings. But the problem is, I need more than the default settings. I want to use th= e mopac keywords. Kindly, explain how I can do it so that I can use the var= ious keywords to suite my calculations.
Thank you.



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--0016e6d7eebc59367d04995ddca9-- From owner-chemistry@ccl.net Sat Jan 8 22:50:01 2011 From: "Rajagopala Reddy seelam srgreddyseelam]~[yahoo.co.in" To: CCL Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in Gaussian Message-Id: <-43570-110108224735-22607-qpCFFO4+pPwQSr7c/eeRQg^server.ccl.net> X-Original-From: Rajagopala Reddy seelam Content-Type: multipart/alternative; boundary="0-481645998-1294544841=:74716" Date: Sun, 9 Jan 2011 09:17:21 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: Rajagopala Reddy seelam [srgreddyseelam^_^yahoo.co.in] --0-481645998-1294544841=:74716 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable HI, you can eliminate spin contamination by using ROMP2 method. For more details see this page=A0=A0=A0 http://www.ccl.net/cca/documents/dy= oung/topics-orig/spin_cont.html =A0=A0=A0 by David Young=A0=20 I hope this will work for you. regards =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 S.Rajagopala Reddy =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 Prof.Mahapatra lab =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0=A0=A0 School of Chemistry =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0= University of Hyderabad --- On Sat, 8/1/11, Close, David M. CLOSEDa/mail.etsu.edu wrote: > From: Close, David M. CLOSEDa/mail.etsu.edu Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in Gaussian To: "Seelam, Rajagopal Reddy " Date: Saturday, 8 January, 2011, 9:26 PM Sent to CCL by: "Close, David M." [CLOSED-x-mail.etsu.edu] Yu: =A0 In the output there is the normal MP2 energy and then a PMP2 energy, fo= llowed by three values of S2.=20 The first value of S2 is greater than 1?=A0 That's from the normal MP2 run.= =A0 But the next value of S2 comes from the projected MP2 run, and this sho= uld be somewhat closer to 0.75.=A0 Is it? =A0 Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed=3D=3Detsu.edu^_^ccl.net [mailto:owner-chemis= try+closed=3D=3Detsu.edu^_^ccl.net] On Behalf Of Decai Yu decaiyu23:-:yahoo= .com Sent: Friday, January 07, 2011 6:44 PM To: Close, David M. Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in Gaussian Sent to CCL by: Decai Yu [decaiyu23,yahoo.com] Dear All, =20 I have encountered significant spin-contamination with MP2 and CCSD using Gaussian 09. Can anyone comment on how to eliminate the spin contamination using Gaussian? =20 Your help is appreciated. =20 Regards, =20 Decai Yuhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://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-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A --0-481645998-1294544841=:74716 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Ehsan,
   You can try GaussSum http://gausssum.sourceforge.net/ to perform DOS calculati= on after you have perfomed quantum chemistry calculation such as using Gaus= sian, ADF, Gamess.

 your sincerely
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR = CHINA

E-mail: lihb734(a)nenu.edu.cn; lihb734(a)yahoo.com
http://www.n= enu.edu.cn


--- On Sat, 1/8/11, Ehsan shakerzadeh ehsan_shak= erzadeh**yahoo.com <owner-chemistry(a)ccl.net> wrote:

From: Ehsan shakerzadeh ehsan_shakerzadeh**yahoo.= com <owner-chemistry(a)ccl.net>
Subject: CCL: Software for calculati= ng DOS in windows
To: "Li, Hai-Bin " <lihb734(a)yahoo.com>Date: Saturday, January 8, 2011, 6:33 AM


Sent to CCL by: "Ehsan  shakerzadeh" [ehsan= _shakerzadeh|yahoo.com]
Dear all,
I would be pleased if any one tell = me with what software I can calculate Density of States (DOS)?
All the s= oftware I found work with Linux.
I want softwar for windows.


=
-=3D This is automatically added to each message by the mailing script = =3D-
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HI, you can eliminate spin contamination by u= sing ROMP2 method.
For more details see this page    http://www.ccl.net/cca/documents/dyoun= g/topics-orig/spin_cont.html     by David Young =

I hope this will work for you.
regards

          &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;    S.Rajagopala Reddy
=       &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;                  =           Prof.Mahapatra lab
   &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;                 &= nbsp;              School of Chemis= try
           &nb= sp;            =             &nb= sp;            =             &nb= sp;                    Un= iversity of Hyderabad


--- On Sat, 8/1/11, Close, David M. CLOSEDa/m= ail.etsu.edu <owner-chemistry!^!ccl.net> wrote:

From: Close, David M. CLOSEDa/mail.etsu.edu <owner-c= hemistry!^!ccl.net>
Subject: CCL:G: eliminate Spin Contamination for CC= SD and MP2 in Gaussian
To: "Seelam, Rajagopal Reddy " <srgreddyseelam!^!yahoo.co.in>
Date: Saturday, 8 January, 2011, 9:2= 6 PM


Sent to CCL by: "Close, David M." = [CLOSED-x-mail.etsu.edu]
Yu:
  In the output there is the normal= MP2 energy and then a PMP2 energy, followed by three values of S2.
The= first value of S2 is greater than 1?  That's from the normal MP2 run.=   But the next value of S2 comes from the projected MP2 run, and this = should be somewhat closer to 0.75.  Is it?
  Regards, Dave Clo= se

-----Original Message-----
> From: owner-chemistry+closed= =3D=3Detsu.edu^_^ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu^_^ccl= .net] On Behalf Of Decai Yu decaiyu23:-:yahoo.com
Sent: Friday, January = 07, 2011 6:44 PM
To: Close, David M.
Subject: CCL:G: eliminate Spin C= ontamination for CCSD and MP2 in Gaussian


Sent to CCL by: Decai = Yu [decaiyu23,yahoo.com]
Dear All,

I have encountered significa= nt spin-contamination with MP2
and CCSD using Gaussian 09.
Can anyone= comment on how to eliminate the spin
contamination using Gaussian?
=
Your help is appreciated.

Regards,

Decai Yuhttp= ://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub= _unsub.shtmlhttp://www.ccl.net/spammers.txt


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