CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations

Actually it is possible to visualize NBO's with GaussView or Molekel without saving them (see: http://joaquinbarroso.wordpress.com/2009/09/24/nbo-visualization/ ). 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 the 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 see you are using polarization functions; probably this makes it difficult for 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 (it may be the case for PBEPBE). In short I would reconsider the level of theory and the input geometry, unless you have strong arguments for using them.

Best wishes

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

-> http://joaquinbarroso.wordpress.com

joaquin.barroso''a''gmail.com

"Blogastronomía": http://joaquinbarroso.blogspot.com">http://joaquinbarroso.blogspot.com
=======================================================

De: Jamin Krinsky krinsky.jamin||gmail.com <owner-chemistry-x-ccl.net>
Para: "Flores, Joaquin Barroso " <joaco_barroso-x-yahoo.com>
Enviado: martes, 16 de noviembre, 2010 11:45:13
Asunto: CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations

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
<owner-chemistry..ccl.net> 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
>>
>> <div dir=3D"ltr">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.<br>
>> <br><div>Best regards,</div><div>Jules.</div><div><br></div><div><br></div>=
>> <div><br></div><div><br><div class=3D"gmail_quote">On 13 November 2010 07:0=
>> 9, Pritha Ghosh kunti33(_)<a href="" href="http://yahoo.com" target="_blank">http://yahoo.com">yahoo.com</a> <span =
>> dir=3D"ltr"><<a href="">>> ccl.net</a>></span> wrote:<br>
>> <blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
>> x #ccc solid;padding-left:1ex;"><br>
>> Sent to CCL by: "Pritha =A0Ghosh" [kunti33(~)<a href="" href="http://ya=" target="_blank">http://ya=
>> hoo.com" target=3D"_blank">yahoo.com</a>]<br>
>> Hello CCL,<br>
>> <br>
>> 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:<br>
>> <br>
>> 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*<br>
>> =A0Failed in SchOr1 in NBStor.<br>
>> =A0Error termination via Lnk1e in /act/apps/Gaussian09/g09/l607.exe at Fri =
>> Oct 29 03:53:21 2010.<br>
>> <br>
>> My route section looks like this: # pbepbe/6-31+g(d) pop=3D(nbo,full,savenb=
>> os) scf=3D(tight,maxcycle=3D4000)<br>
>> <br>
>> 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&#39=
>> ;ve seen this error before, or have some possible ideas as to what might be=
>> the issue, please let me know!<br>
>>
>> <br>
>> Thank you,<br>
>> <br>
>> Pritha Ghosh<br>
>> <br>
>> <br>
>> <br>
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>> </blockquote></div><br><br clear=3D"all"><br>-- <br>Jean Jules FIFEN,<br>+2=
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>> </div></div>
>>
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