) of the Girona University took place last summer. The main topic was "/Electron Density, Density Matrices, and Density Functional Theory/". The seminar was a pioneering conference in the sense that new communication technologies were incorporated in order to open it to anybody in the net. We also recorded all conferences and now it is possible to watch almost all the given talks in the Seminar by just connecting to: http://diobma.udg.edu/handle/10256.1/1672?locale=en and searching for a specific scientist or topic. We hope you find this initiative interesting. Enjoy the high scientific level met in Girona this last summer. Miquel Solà, Lluís Blancafort, Pedro Salvador and Jordi Poater Organizers of the IX Girona Seminar 2011 Any Internacional de la Químicahttp://blocs.iec.cat/aiq2011/ "*Química---lanostra vida, elnostre futur*," 2011Internacional Year of Chemistryhttp://www.chemistry2011.org/ "*Chemistry---our life, our future*," --------------040506040802030003090201 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Dear friends and colleagues,

The IX Girona Seminar (http://iqc.udg.edu/gs2010/) organized by the Institute of Computational Chemistry (http://iqc.udg.edu/) of the Girona University took place last summer. The main topic was “Electron Density, Density Matrices, and Density Functional Theory”. The seminar was a pioneering conference in the sense that new communication technologies were incorporated in order to open it to anybody in the net. We also recorded all conferences and now it is possible to watch almost all the given talks in the Seminar by just connecting to:

http://diobma.udg.edu/handle/10256.1/1672?locale=en

and searching for a specific scientist or topic. We hope you find this initiative interesting. Enjoy the high scientific level met in Girona this last summer.

Miquel Solà, Lluís Blancafort, Pedro Salvador and Jordi Poater
Organizers of the IX Girona Seminar

2011 Any Internacional de la Química http://blocs.iec.cat/aiq2011/

“Química—la nostra vida, el nostre futur,”

2011 Internacional Year of Chemistry http://www.chemistry2011.org/

“Chemistry—our life, our future,”

--------------040506040802030003090201-- From owner-chemistry@ccl.net Tue Nov 16 13:24:00 2010 From: "Wendy Warr wendy*o*warr.com" To: CCL Subject: CCL: JCIM 50th Anniversary symposium Message-Id: <-43172-101116132313-10607-pH1IHqHGl2bNIq4kwaWcgw/./server.ccl.net> X-Original-From: "Wendy Warr" Date: Tue, 16 Nov 2010 13:23:11 -0500 Sent to CCL by: "Wendy Warr" [wendy###warr.com] A report on the ACS symposium celebrating the 50th Anniversary of J. Chem. Inf. Model. is available free on my Web site at http://www.warr.com/JCIM50th2.pdf. The site has also been updated with other items - see http://www.warr.com. We will be reviving our events/meetings pages next. Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy|,|warr.com http://www.warr.com From owner-chemistry@ccl.net Tue Nov 16 16:06:00 2010 From: "Jamin Krinsky krinsky.jamin||gmail.com" To: CCL Subject: CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations Message-Id: <-43173-101116124519-23136-wPFp0kz7Tk01Po4BTd6TEg(a)server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 16 Nov 2010 09:45:13 -0800 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [krinsky.jamin#gmail.com] Hi Pritha, I have not heard of being able to visualize NBOs without using the savenbos keyword. I think the error message you got is due to the program having a built-in limit of the number of orbitals that can be saved. It is built into the NBO3.1 program and I think it's 500 in G03, so 88 atoms with a fairly large basis will probably surpass the limit. If you have the source code you can change that and recompile G03 with the modified NBO code, see the NBO manual for discussion of that. Or you could buy NBO5 and compile that with G03 or G09 (again assuming you have the Gaussian source code). Jamin On Sat, Nov 13, 2010 at 7:59 PM, Pritha Ghosh kunti33 * yahoo.com wrote: > > Sent to CCL by: "Pritha Ghosh" [kunti33*yahoo.com] > I have not had any success visualizing NBOs from only the .log file. I'd appreciate any further guidance you could provide. > > Thank you, > Pritha > >> "Jean Jules FIFEN julesfifen[a]gmail.com" wrote: >> >> Sent to CCL by: Jean Jules FIFEN [julesfifen^^gmail.com] >> --001636284c1c48e1850494f578e4 >> Content-Type: text/plain; charset=ISO-8859-1 >> >> I think that, to visualize NBO results, you don't need to save it in the >> checkpoint file. All essential results are within the .log or the .out file. >> So, just do pop=(nbo,full) without the key word savenbos. >> >> Best regards, >> Jules. >> >> >> >> >> On 13 November 2010 07:09, Pritha Ghosh kunti33(_)yahoo.com < >> owner-chemistry|,|ccl.net> wrote: >> >> > >> > Sent to CCL by: "Pritha Ghosh" [kunti33(~)yahoo.com] >> > Hello CCL, >> > >> > I am currently using Gaussian09 to calculate NBOs. However, whenever I try >> > to save the NBOs to the chk file for visualization, I get this error, which >> > I have not seen anywhere else on the internet: >> > >> > Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* >> > RY* RY* RY* RY* RY* RY* RY* RY* >> > Failed in SchOr1 in NBStor. >> > Error termination via Lnk1e in /act/apps/Gaussian09/g09/l607.exe at Fri >> > Oct 29 03:53:21 2010. >> > >> > My route section looks like this: # pbepbe/6-31+g(d) >> > pop=(nbo,full,savenbos) scf=(tight,maxcycle=4000) >> > >> > I have successfully used this exact input file for the methylamine example >> > on the NBO website with no error. However, when I instead try to run the >> > calculation on my system of 88 atoms, I get the above error. If you've seen >> > this error before, or have some possible ideas as to what might be the >> > issue, please let me know! >> > >> > Thank you, >> > >> > Pritha Ghosh> >> > >> > >> >> >> -- >> Jean Jules FIFEN, >> +237 75 21 61 39 >> +237 94 67 65 05 >> University of Ngaoundere, >> PO.BOX 454 Ngaoundere >> >> --001636284c1c48e1850494f578e4 >> Content-Type: text/html; charset=ISO-8859-1 >> Content-Transfer-Encoding: quoted-printable >> >>

I think that, to visualize NBO results, you don't need= >> to save it in the checkpoint file. All essential results are within the .l= >> og or the .out file. So, just do pop=3D(nbo,full) without the key word save= >> nbos.
>>

Best regards,

Jules.

= >>

On 13 November 2010 07:0= >> 9, Pritha Ghosh kunti33(_)yahoo.com > dir=3D"ltr"><owner-chemistry|,|= >> ccl.net> wrote:
>>

> x #ccc solid;padding-left:1ex;">
>> Sent to CCL by: "Pritha =A0Ghosh" [kunti33(~)> hoo.com" target=3D"_blank">yahoo.com]
>> Hello CCL,
>>
>> I am currently using Gaussian09 to calculate NBOs. =A0However, whenever I t= >> ry to save the NBOs to the chk file for visualization, I get this error, wh= >> ich I have not seen anywhere else on the internet:
>>
>> Labels of output orbitals: =A0RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* R= >> Y* RY* RY* RY* RY* RY* RY* RY* RY*
>> =A0Failed in SchOr1 in NBStor.
>> =A0Error termination via Lnk1e in /act/apps/Gaussian09/g09/l607.exe at Fri = >> Oct 29 03:53:21 2010.
>>
>> My route section looks like this: # pbepbe/6-31+g(d) pop=3D(nbo,full,savenb= >> os) scf=3D(tight,maxcycle=3D4000)
>>
>> I have successfully used this exact input file for the methylamine example = >> on the NBO website with no error. =A0However, when I instead try to run the= >> calculation on my system of 88 atoms, I get the above error. =A0If you'= >> ;ve seen this error before, or have some possible ideas as to what might be= >> the issue, please let me know!
>> >>
>> Thank you,
>>
>> Pritha Ghosh
>>
>>
>>
>> -=3D This is automatically added to each message by the mailing script =3D-= >> >>
>> E-mail to subscribers: CHEMISTRY|,|ccl.n= >> et or use:
>> =A0 =A0 =A0> get=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message
>>
>> E-mail to administrators: CHEM= >> ISTRY-REQUEST|,|ccl.net or use
>> =A0 =A0 =A0> get=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message
>>
>> Subscribe/Unsubscribe:
>> =A0 =A0 =A0> =3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml
>>
>> Before posting, check wait time at: > =3D"_blank">http://www.ccl.net
>>
>> Job: http://www.ccl.n= >> et/jobs
>> Conferences: > rences/" target=3D"_blank">http://server.ccl.net/chemistry/announcements/co= >> nferences/
>>
>> Search Messages: > tml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml> a>
>> >> =A0 =A0 =A0 h= >> ttp://www.ccl.net/spammers.txt
>>
>> RTFI: > t=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/
>>
>>
>>

--
Jean Jules FIFEN,
+2= >> 37 75 21 61 39
+237 94 67 65 05
University of Ngaoundere,
PO.BOX 4= >> 54 Ngaoundere
>>

>> >> --001636284c1c48e1850494f578e4--> 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> > > From owner-chemistry@ccl.net Tue Nov 16 18:26:00 2010 From: "Joaquin Barroso Flores joaco_barroso[A]yahoo.com" To: CCL Subject: CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations Message-Id: <-43174-101116181211-29214-Mif6ZI/QvI0XIWDpybNvxw##server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-1638770158-1289949122=:13555" Date: Tue, 16 Nov 2010 15:12:02 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso!^!yahoo.com] --0-1638770158-1289949122=:13555 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Actually it is possible to visualize NBO's with GaussView or Molekel withou= t =0Asaving them (see: =0Ahttp://joaquinbarroso.wordpress.com/2009/09/24/nb= o-visualization/ ). Do you get =0Athe same error if the keyword "savenbos" = is not present? My guess is that this =0Aerror is related to something othe= r than the keyword, in other words it relates =0Ato some problem in your mo= lecule. Try optimizing it first but at a different =0Alevel of theory. What= I see in your output file is a lot of RY* (Rydberg) type =0Aorbitals and f= rom your input I see you are using polarization functions; =0Aprobably this= makes it difficult for the NBO program to re-orthogonalize your =0Awavefun= ction and by the way, I think there are some issues to the use of NBO =0Awi= th certain density functionals (it may be the case for PBEPBE). In short I = =0Awould reconsider the level of theory and the input geometry, unless you = have =0Astrong arguments for using them. =0A=0A=0A =0ABest wishes=0A=0A=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=0AJoaquin Barroso-Flores, Ph. D.=0ACentro Conjunto de Investig= acion en Quimica Sustentable=0AInstituto de Quimica=0AUNAM=0A=0A=0A-> http:= //joaquinbarroso.wordpress.com=0A=0A=0Ajoaquin.barroso''a''gmail.com =0A=0A= =0A"Blogastronom=EDa": http://joaquinbarroso.blogspot.com =0A=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=0A=0A=0A=0A=0A________________________________=0ADe: Jamin Krinsky krin= sky.jamin||gmail.com =0APara: "Flores, Joaquin Bar= roso " =0AEnviado: martes, 16 de noviembre= , 2010 11:45:13=0AAsunto: CCL:G: Error using SaveNBOs in Gaussian for NBO C= alculations=0A=0A=0ASent to CCL by: Jamin Krinsky [krinsky.jamin#gmail.com]= =0AHi Pritha,=0A=0AI have not heard of being able to visualize NBOs without= using the=0Asavenbos keyword. I think the error message you got is due to = the=0Aprogram having a built-in limit of the number of orbitals that can be= =0Asaved. It is built into the NBO3.1 program and I think it's 500 in=0AG03= , so 88 atoms with a fairly large basis will probably surpass the=0Alimit. = If you have the source code you can change that and recompile=0AG03 with th= e modified NBO code, see the NBO manual for discussion of=0Athat. Or you co= uld buy NBO5 and compile that with G03 or G09 (again=0Aassuming you have th= e Gaussian source code).=0A=0AJamin=0A=0A=0A=0AOn Sat, Nov 13, 2010 at 7:59= PM, Pritha Ghosh kunti33 * yahoo.com=0A wrote:= =0A>=0A> Sent to CCL by: "Pritha Ghosh" [kunti33*yahoo.com]=0A> I have not= had any success visualizing NBOs from only the .log file. I'd =0A>appreci= ate any further guidance you could provide.=0A>=0A> Thank you,=0A> Pritha= =0A>=0A>> "Jean Jules FIFEN julesfifen[a]gmail.com" wrote:=0A>>=0A>> Sent = to CCL by: Jean Jules FIFEN [julesfifen^^gmail.com]=0A>> --001636284c1c48e1= 850494f578e4=0A>> Content-Type: text/plain; charset=3DISO-8859-1=0A>>=0A>> = I think that, to visualize NBO results, you don't need to save it in the=0A= >> checkpoint file. All essential results are within the .log or the .out f= ile.=0A>> So, just do pop=3D(nbo,full) without the key word savenbos.=0A>>= =0A>> Best regards,=0A>> Jules.=0A>>=0A>>=0A>>=0A>>=0A>> On 13 November 201= 0 07:09, Pritha Ghosh kunti33(_)yahoo.com <=0A>> owner-chemistry|,|ccl.net>= wrote:=0A>>=0A>> >=0A>> > Sent to CCL by: "Pritha Ghosh" [kunti33(~)yahoo= .com]=0A>> > Hello CCL,=0A>> >=0A>> > I am currently using Gaussian09 to ca= lculate NBOs. However, whenever I try=0A>> > to save the NBOs to the chk f= ile for visualization, I get this error, which=0A>> > I have not seen anywh= ere else on the internet:=0A>> >=0A>> > Labels of output orbitals: RY* RY*= RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*=0A>> > RY* RY* RY* RY* RY* RY* RY*= RY*=0A>> > Failed in SchOr1 in NBStor.=0A>> > Error termination via Lnk1= e in /act/apps/Gaussian09/g09/l607.exe at Fri=0A>> > Oct 29 03:53:21 2010.= =0A>> >=0A>> > My route section looks like this: # pbepbe/6-31+g(d)=0A>> > = pop=3D(nbo,full,savenbos) scf=3D(tight,maxcycle=3D4000)=0A>> >=0A>> > I hav= e successfully used this exact input file for the methylamine example=0A>> = > on the NBO website with no error. However, when I instead try to run the= =0A>> > calculation on my system of 88 atoms, I get the above error. If yo= u've =0Aseen=0A>> > this error before, or have some possible ideas as to wh= at might be the=0A>> > issue, please let me know!=0A>> >=0A>> > Thank you,= =0A>> >=0A>> > Pritha Ghosh>=0A>> >=0A>> >=0A>>=0A>>=0A>> --=0A>> Jean Jule= s FIFEN,=0A>> +237 75 21 61 39=0A>> +237 94 67 65 05=0A>> University of Nga= oundere,=0A>> PO.BOX 454 Ngaoundere=0A>>=0A>> --001636284c1c48e1850494f578e= 4=0A>> Content-Type: text/html; charset=3DISO-8859-1=0A>> Content-Transfer-= Encoding: quoted-printable=0A>>=0A>>

I think that, to vi= sualize NBO results, you don't need=3D=0A>> to save it in the checkpoint f= ile. All essential results are within the .l=3D=0A>> og or the .out file. S= o, just do pop=3D3D(nbo,full) without the key word save=3D=0A>> nbos.
= =0A>>

Best regards,

Jules.

=3D=0A>>

On 13 N= ovember 2010 07:0=3D=0A>> 9, Pritha Ghosh kunti33(_)yahoo.com > dir=3D3D"ltr"><>href=3D3D"ma= ilto:owner-chemistry|,|ccl.net">owner-chemistry|,|=3D=0A>> ccl.net><= /span> wrote:
=0A>>

> x #ccc solid;padding-left:1ex;">
=0A= >> Sent to CCL by: "Pritha =3DA0Ghosh" [kunti33(~)> hoo.com" target=3D3D"_blank">yahoo.com]
=0A>> Hello = CCL,
=0A>>
=0A>> I am currently using Gaussian09 to calculate NBOs. = =3DA0However, whenever I t=3D=0A>> ry to save the NBOs to the chk file for = visualization, I get this error, wh=3D=0A>> ich I have not seen anywhere el= se on the internet:
=0A>>
=0A>> Labels of output orbitals: =3DA0RY* = RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* R=3D=0A>> Y* RY* RY* RY* RY* RY* RY= * RY* RY*
=0A>> =3DA0Failed in SchOr1 in NBStor.
=0A>> =3DA0Error ter= mination via Lnk1e in /act/apps/Gaussian09/g09/l607.exe at Fri =3D=0A>> Oct= 29 03:53:21 2010.
=0A>>
=0A>> My route section looks like this: # p= bepbe/6-31+g(d) pop=3D3D(nbo,full,savenb=3D=0A>> os) scf=3D3D(tight,maxcycl= e=3D3D4000)
=0A>>
=0A>> I have successfully used this exact input fi= le for the methylamine example =3D=0A>> on the NBO website with no error. = =3DA0However, when I instead try to run the=3D=0A>> calculation on my syst= em of 88 atoms, I get the above error. =3DA0If you'=3D=0A>> ;ve seen thi= s error before, or have some possible ideas as to what might be=3D=0A>> th= e issue, please let me know!
=0A>>=0A>>
=0A>> Thank you,
=0A>> =0A>> Pritha Ghosh
=0A>>
=0A>>
=0A>>
=0A>> -=3D3D This is = automatically added to each message by the mailing script =3D3D-=3D=0A>> =0A>>
=0A>> E-mail to subscribers: >href=3D3D"mail= to:CHEMISTRY|,|ccl.net">CHEMISTRY|,|ccl.n=3D=0A>> et or use:
=0A>> = =3DA0 =3DA0 =3DA0> get=3D3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage
=0A>>
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=0A>> Subscribe/Unsubscribe:
=0A>>= =3DA0 =3DA0 =3DA0> =3D3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtm= l
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=0A>> Before posting, check wait time at: > =3D3D"_blank">http://www.ccl.net
= =0A>>
=0A>> Job: http://www.ccl.n=3D=0A>> et/jobs
=0A>> Conferences: > rences/" targe= t=3D3D"_blank">http://server.ccl.net/chemistry/announcements/co=3D=0A>> nfe= rences/
=0A>>
=0A>> Search Messages: > tml" target=3D3D"_blank">http://w= ww.ccl.net/chemistry/searchccl/index.shtml> a>
=0A>> =0A= >> =3DA0 =3DA0 =3DA0 h=3D=0A>> ttp://www.ccl.net/spammers.txt
=0A>>
=0A= >> RTFI: > t=3D3D"_blank">http://www.ccl.net/chemistry/aboutccl/instruct= ions/
=0A>>
=0A>>
=0A>>

--
Jean Jules FIFEN,
+2=3D=0A>> 37 75 21 61 39
+237 94= 67 65 05
University of Ngaoundere,
PO.BOX 4=3D=0A>> 54 Ngaoundere=0A>>

=0A>>=0A>> --001636284c1c48e1850494f578e4--> =0A>> h= ttp://www.ccl.net/cgi-bin/ccl/send_ccl_message> =0A>> http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message> =0A>> http://www.ccl.net/chemistry/sub_= unsub.shtml> =0A>=0A>=0A>=0A=0A=0A=0A= -=3D This is automatically added to each message by the mailing script =3D-= =0A= =0A=0Aloo= k up the X-Original-From: line in the mail header.=0A=0AE-mail to subscribe= rs: CHEMISTRY-x-ccl.net or use:=0A http://www.ccl.net/cgi-bin/ccl/send_c= cl_message=0A=0A= =0A=0A=0ASubscribe/Uns= ubscribe: =0A=0A=0ABefore= posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.n= et/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/confe= rences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml=0A=0A=0A h= ttp://www.ccl.net/spammers.txt=0A=0ARTFI: http://www.ccl.net/chemistry/abou= tccl/instructions/=0A=0A=0A --0-1638770158-1289949122=:13555 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Actually it is possible to visualize NBO's with GaussView or M= olekel without saving them (see: htt= p://joaquinbarroso.wordpress.com/2009/09/24/nbo-visualiz= ation/ ). Do you get the same error if the keyword "savenbos" is not= present? My guess is that this error is related to something other than th= e keyword, in other words it relates to some problem in your molecule. Try = optimizing it first but at a different level of theory. What I see in your = output file is a lot of RY* (Rydberg) type orbitals and from your input I s= ee you are using polarization functions; probably this makes it difficult f= or the NBO program to re-orthogonalize your wavefunction and by the way, I think = there are some issues to the use of NBO with certain density functionals (i= t may be the case for PBEPBE). In short I would reconsider the level of the= ory and the input geometry, unless you have strong arguments for using them= .

Best wishes

=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Jo= aquin Barroso-Flores, Ph. D.
Centro Conjunto de Investigacion en Quimica= Sustentable
Instituto de Quimica
UNAM

-> http://joaquin= barroso.wordpress.com

joaquin.barroso''a''gmai= l.com

"Blogastronom=EDa": http://joaquinbarroso.blogspot.com=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

De: Jamin Krinsky krinsky.jamin||gmail.com <owner-chemistry-x-ccl.ne= t>
Para: "Flores, Jo= aquin Barroso " <joaco_barroso-x-yahoo.com>
Enviado: martes, 16 de noviembre, 2010 1= 1:45:13
Asunto: CCL:G: = Error using SaveNBOs in Gaussian for NBO Calculations

Sen= t to CCL by: Jamin Krinsky [krinsky.jamin#gmail.com]
Hi Pritha,

I= have not heard of being able to visualize NBOs without using the
savenb= os keyword. I think the error message you got is due to the
program havi= ng a built-in limit of the number of orbitals that can be
saved. It is b= uilt into the NBO3.1 program and I think it's 500 in
G03, so 88 atoms with a fair= ly large basis will probably surpass the
limit. If you have the source c= ode you can change that and recompile
G03 with the modified NBO code, se= e the NBO manual for discussion of
that. Or you could buy NBO5 and compi= le that with G03 or G09 (again
assuming you have the Gaussian source cod= e).

Jamin

On Sat, Nov 13, 2010 at 7:59 PM, Pritha Gho= sh kunti33 * yahoo.com
<owner-chemistry..ccl.net> wrote:
>> Sent to CCL by: "Pritha Ghosh" [kunti33*yahoo.com]
> I h= ave not had any success visualizing NBOs from only the .log file. I'd= appreciate any further guidance you could provide.
>
> Thank y= ou,
> Pritha
>
>> "Jean Jules FIFEN julesfifen[a]gmail= .com" wrote:
>>
>> Sent to CCL by: Jean Jules FIFEN= [julesfifen^^gmail.com]
>> --001636284c1c48e1850494f578e4
>> Content-Type: text/plain; chars= et=3DISO-8859-1
>>
>> I think that, to visualize NBO resu= lts, you don't need to save it in the
>> checkpoint file. All esse= ntial results are within the .log or the .out file.
>> So, just do= pop=3D(nbo,full) without the key word savenbos.
>>
>> Be= st regards,
>> Jules.
>>
>>
>>
>&= gt;
>> On 13 November 2010 07:09, Pritha Ghosh kunti33(_)yahoo.com= <
>> owner-chemistry|,|ccl.net> wrote:
>>
>&= gt; >
>> > Sent to CCL by: "Pritha Ghosh" [kunti33(~)y= ahoo.com]
>> > Hello CCL,
>> >
>> > I a= m currently using Gaussian09 to calculate NBOs. However, whenever I t= ry
>> > to save the NBOs to the chk file for visualization, I g= et this error, which
>> > I have not seen anywhere else on the internet:
>> >
>> > Labels of output orbitals:= RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
>> > RY*= RY* RY* RY* RY* RY* RY* RY*
>> > Failed in SchOr1 in NBS= tor.
>> > Error termination via Lnk1e in /act/apps/Gaussi= an09/g09/l607.exe at Fri
>> > Oct 29 03:53:21 2010.
>>= >
>> > My route section looks like this: # pbepbe/6-31+g(d)=
>> > pop=3D(nbo,full,savenbos) scf=3D(tight,maxcycle=3D4000)>> >
>> > I have successfully used this exact input = file for the methylamine example
>> > on the NBO website with n= o error. However, when I instead try to run the
>> > calc= ulation on my system of 88 atoms, I get the above error. If you've se= en
>> > this error before, or have some possible ideas as to wh= at might be the
>> > issue, please let me know!
>> >
>> > Thank you,
>> >
>> > Pritha = Ghosh>
>> >
>> >
>>
>>
>= > --
>> Jean Jules FIFEN,
>> +237 75 21 61 39
>&= gt; +237 94 67 65 05
>> University of Ngaoundere,
>> PO.B= OX 454 Ngaoundere
>>
>> --001636284c1c48e1850494f578e4>> Content-Type: text/html; charset=3DISO-8859-1
>> Content= -Transfer-Encoding: quoted-printable
>>
>> <div dir=3D= 3D"ltr">I think that, to visualize NBO results, you don't need=3D
>= ;> to save it in the checkpoint file. All essential results are wi= thin the .l=3D
>> og or the .out file. So, just do pop=3D3D(nbo,fu= ll) without the key word save=3D
>> nbos.<br>
>> &l= t;br><div>Best regards,</div><div>Jules.</div>&l= t;div><br></div><div><br></div>=3D
>= > <div><br></div><div><br><div class=3D3D"g= mail_quote">On 13 November 2010 07:0=3D
>> 9, Pritha Ghosh kunt= i33(_)<a href=3D3D"http:/= /yahoo.com">yahoo.com</a> <span =3D
>> dir=3D3D"lt= r"><<a href=3D3D"mailto:owner-chemistry|,|ccl.net">owner-ch= emistry|,|=3D
>> ccl.net</a>></span> wrote:<= br>
>> <blockquote class=3D3D"gmail_quote" style=3D3D"margin= :0 0 0 .8ex;border-left:1p=3D
>> x #ccc solid;padding-left:1ex;"&g= t;<br>
>> Sent to CCL by: "Pritha =3DA0Ghosh&qu= ot; [kunti33(~)<a href=3D3D"h= ttp://ya=3D
>> hoo.com" target=3D3D"_blank">yahoo.com</a= >]<br>
>> Hello CCL,<br>
>> <br>
= >> I am currently using Gaussian09 to calculate NBOs. =3DA0However, w= henever I t=3D
>> ry to save the NBOs to the chk file for visualization, I get this error, wh=3D>> ich I have not seen anywhere else on the internet:<br>
= >> <br>
>> Labels of output orbitals: =3DA0RY* RY* RY*= RY* RY* RY* RY* RY* RY* RY* RY* R=3D
>> Y* RY* RY* RY* RY* RY* RY= * RY* RY*<br>
>> =3DA0Failed in SchOr1 in NBStor.<br><= br>>> =3DA0Error termination via Lnk1e in /act/apps/Gaussian09/g09/l6= 07.exe at Fri =3D
>> Oct 29 03:53:21 2010.<br>
>> &= lt;br>
>> My route section looks like this: # pbepbe/6-31+g(d) = pop=3D3D(nbo,full,savenb=3D
>> os) scf=3D3D(tight,maxcycle=3D3D400= 0)<br>
>> <br>
>> I have successfully used th= is exact input file for the methylamine example =3D
>> on the NBO = website with no error. =3DA0However, when I instead try to run the=3D
&g= t;> calculation on my system of 88 atoms, I get the above error. = =3DA0If you&#39=3D
>> ;ve seen this error before, or have some possib= le ideas as to what might be=3D
>> the issue, please let me = know!<br>
>>
>> <br>
>> Thank you,&l= t;br>
>> <br>
>> Pritha Ghosh<br>
>&= gt; <br>
>> <br>
>> <br>
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&= gt;> <br>
>> </blockquote></div><br><= ;br clear=3D3D"all"><br>-- <br>Jean Jules FIFEN,<br>+2= =3D
>> 37 75 21 61 39<br>+237 94 67 65 05<br>Universit= y of Ngaoundere,<br>PO.BOX 4=3D
>> 54 Ngaoundere<br>>> </div></div>
>>
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