From owner-chemistry@ccl.net Thu May 27 13:25:00 2010 From: "Jamin Krinsky jamink%a%berkeley.edu" To: CCL Subject: CCL:G: nbo analysis Message-Id: <-42007-100527120522-23127-MKOnjLcvikrgO1t75/TkYQ*_*server.ccl.net> X-Original-From: Jamin Krinsky Content-Type: multipart/alternative; boundary=000feaf20b090a520e0487958ee6 Date: Thu, 27 May 2010 09:05:09 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink(a)berkeley.edu] --000feaf20b090a520e0487958ee6 Content-Type: text/plain; charset=ISO-8859-1 Hi Sina, The low core orbital occupancy warnings are common and usually can be ignored, just look sat the core orbital occupations and make sure they are all over 1.999 (in the closed-shell case). In your case NBO may be alerting you that you do not have a stable "wavefunction." After all, you need a good set of MOs to read into NBO or it won't work. I'd do a stability calculation on your structure before the NBO calc to rule that out, before spending too much time investigating the error. Re NBO visualization from gennbo output, I saw the following post recently but have not tried it myself. Credit for this obviously goes to Wenli, but I didn't see a surname on the post. Only 4.3 version of Molekel can plot NBO. Plese use my NBO2Molden program, and then plot NBO using Molden or GabEdit. http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C392068e53NOu-7358-1231+00.htm Wenli Regards, Jamin On Wed, May 26, 2010 at 9:34 PM, sina rastegar sina_rastegar1979*_*yahoo.com wrote: > > Sent to CCL by: "sina rastegar" [sina_rastegar1979,yahoo.com] > In nbo analysis I have 9 warnings which shows 9 low occupancy in core > orbiyals.after which inversion of nbo labels with bd occurs. > > WARNING: 1 low occupancy (<0.9990e) core orbital found on B 7 > 1 low occupancy (<0.9990e) core orbital found on B 8 > 1 low occupancy (<0.9990e) core orbital found on B10 > 1 low occupancy (<0.9990e) core orbital found on B12 > 1 low occupancy (<0.9990e) core orbital found on B16 > 1 low occupancy (<0.9990e) core orbital found on B17 > 1 low occupancy (<0.9990e) core orbital found on B19 > 1 low occupancy (<0.9990e) core orbital found on B20 > 1 low occupancy (<0.9990e) core orbital found on Na21 > > --- Apparent excited state configuration --- > The following "inverted" NBO labels reflect the actual hybrid overlap: > > NBO 432 has been relabelled BD > > NBO 442 has been relabelled BD > > NBO 450 has been relabelled BD > > Unable to label the NBOs properly: 64 unstarred orbitals > 61 occupied orbitals > Error > Error termination via Lnk1e in /root/g03/l607.exe at Thu May 27 14:41:42 > 2010. > Job cpu time: 0 days 1 hours 19 minutes 32.4 seconds. > File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 23 > Scr= 1 > > I would appreciate your suggestions. > Also I use GenNBO.5 and I could not find free NBOview or any free orbital > viewer software.could anybody introduce a software or a link for free > download? > > with my best regards to ccl.net & all subscribers.> > > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink _ berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu --000feaf20b090a520e0487958ee6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Sina,

The low core orbital occupancy warnings are common and usua= lly can be ignored, just look sat the core orbital occupations and make sur= e they are all over 1.999 (in the closed-shell case). In your case NBO may = be alerting you that you do not have a stable "wavefunction." Aft= er all, you need a good set of MOs to read into NBO or it won't work. I= 'd do a stability calculation on your structure before the NBO calc to = rule that out, before spending too much time investigating the error.

Re NBO visualization from gennbo output, I saw the following post recen= tly but have not tried it myself. Credit for this obviously goes to Wenli, = but I didn't see a surname on the post.

Only=A04.3 version of Molekel can plot NBO.
=A0
Plese use my NBO2Molden program, and then plot NBO using Molden or=20 GabEdit.
=A0
http://classic.che= m.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C392068e53NOu-7358-1231+00.= htm
=A0
Wenli

Regards,
Jamin
3D""


On Wed, May 26, 2010 at 9:34 PM, sina rastegar sin= a_rastegar1979*_*yahoo.com <owner-chemistry _ ccl.net> wrote:

Sent to CCL by: "sina =A0rastegar" [sina_rastegar1979,yahoo.com]
In nbo analysis I have 9 warnings which shows 9 low occupancy in core orbiy= als.after which inversion of nbo labels with bd occurs.

WARNING: =A01 low occupancy (<0.9990e) core orbital =A0found on =A0B 7 =A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= =A0B 8
=A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= =A0B10
=A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= =A0B12
=A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= =A0B16
=A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= =A0B17
=A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= =A0B19
=A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= =A0B20
=A0 =A0 =A0 =A0 =A0 1 low occupancy (<0.9990e) core orbital =A0found on= Na21

=A0 =A0 =A0 =A0 =A0 --- Apparent excited state configuration ---
=A0The following "inverted" NBO labels reflect the actual hybrid = overlap:

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 NBO 432 has been relabelled BD

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 NBO 442 has been relabelled BD

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 NBO 450 has been relabelled BD

=A0Unable to label the NBOs properly: =A064 unstarred orbitals
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 61= occupied orbitals
=A0Error
=A0Error termination via Lnk1e in /root/g03/l607.exe at Thu May 27 14:41:42= 2010.
=A0Job cpu time: =A00 days =A01 hours 19 minutes 32.4 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0209 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 23 Scr=3D =A0 =A0 =A01

I would appreciate your suggestions.
Also I use GenNBO.5 and I could not find free NBOview or any free orbital v= iewer software.could anybody introduce a software or a link for free downlo= ad?

with my best regards to ccl.ne= t & all subscribers.



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--
Jamin L Krinsky, Ph.D.<= br>Molecular Graphics and Computation Facility
175 Tan Hall, University = of California, Berkeley, CA 94720
jamink _ berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu

--000feaf20b090a520e0487958ee6--