CCL:G: Error using SaveNBOs in Gaussian for NBO Calculations
- From: Jamin Krinsky <krinsky.jamin(-)gmail.com>
- Subject: CCL:G: Error using SaveNBOs in Gaussian for NBO
Calculations
- Date: Tue, 16 Nov 2010 09:45:13 -0800
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 a 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=3D"http://yahoo.com";>yahoo.com</a> <span =
>> dir=3D"ltr"><<a href=3D"mailto:owner-chemistry|,|ccl.net">owner-chemistry|,|=
>> 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=3D"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'=
>> ;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>
>> -=3D This is automatically added to each message by the mailing script
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>> </blockquote></div><br><br
clear=3D"all"><br>-- <br>Jean Jules FIFEN,<br>+2=
>> 37 75 21 61 39<br>+237 94 67 65 05<br>University of
Ngaoundere,<br>PO.BOX 4=
>> 54 Ngaoundere<br>
>> </div></div>
>>
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