From owner-chemistry@ccl.net Sat Nov 13 09:48:00 2010 From: "Italo Anjos italocurvelo_+_gmail.com" To: CCL Subject: CCL:G: Imaginary frequencies Message-Id: <-43157-101113094343-19997-1hb0PeOuwrac9WfPQxHMPg{:}server.ccl.net> X-Original-From: Italo Anjos Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 13 Nov 2010 11:43:31 -0300 MIME-Version: 1.0 Sent to CCL by: Italo Anjos [italocurvelo|*|gmail.com] Hi all, > xunlei ding dingxunlei.,.gmail.com : > Sometims "int(ultrafine)" may solve this problem. I tried 'int=ultrafine' keyword and it worked for some molecules. Thanks. > Ulf Ekström ulfek~!~few.vu.nl : > If you have any groups that are free to rotate you will get frequencies that > are very small, or imaginary. You should only worry if these frequencies have > large magnitude. Using analytical calculation of the frequencies can also help > you to get a clearer picture if you are not doing that already. Some of my outputs showed imaginay frequencies about -30-40 cm**-1. But a few had a magnitude larger in magnitude than 150 cm**-1. About the analytical calculation of the frequencies... I've run my calculations on Gaussian, doesn't it already do frequency calculations analytically by default? --- Thank you all for the suggestions. With regards, Italo From owner-chemistry@ccl.net Sat Nov 13 10:51:00 2010 From: "Pritha Ghosh kunti33(_)yahoo.com" To: CCL Subject: CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations Message-Id: <-43158-101113010910-3044-ByZRxb0LlYXV2Zh4I732lA|*|server.ccl.net> X-Original-From: "Pritha Ghosh" Date: Sat, 13 Nov 2010 01:09:09 -0500 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 From owner-chemistry@ccl.net Sat Nov 13 16:00:00 2010 From: "Jean Jules FIFEN julesfifen[a]gmail.com" To: CCL Subject: CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations Message-Id: <-43159-101113155848-12903-v8h6GpsYiuSSHwf9IwvNZQ|,|server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=001636284c1c48e1850494f578e4 Date: Sat, 13 Nov 2010 21:58:32 +0100 MIME-Version: 1.0 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 <owner-chemistry|,|= ccl.net> wrote:

Sent to CCL by: "Pritha =A0Ghosh" [kunti33(~)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



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--
Jean Jules FIFEN,
+2= 37 75 21 61 39
+237 94 67 65 05
University of Ngaoundere,
PO.BOX 4= 54 Ngaoundere
--001636284c1c48e1850494f578e4-- From owner-chemistry@ccl.net Sat Nov 13 23:06:01 2010 From: "Pritha Ghosh kunti33 * yahoo.com" To: CCL Subject: CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations Message-Id: <-43160-101113225904-30767-/WY4CroZj4MVAM1VcbKX3A#%#server.ccl.net> X-Original-From: "Pritha Ghosh" Date: Sat, 13 Nov 2010 22:59:01 -0500 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
>
>
>
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--
Jean Jules FIFEN,
+2= > 37 75 21 61 39
+237 94 67 65 05
University of Ngaoundere,
PO.BOX 4= > 54 Ngaoundere
>
> > --001636284c1c48e1850494f578e4-- > >