From owner-chemistry@ccl.net Sat Apr 3 03:47:00 2010 From: "Zhou Panwang pwzhou ~ gmail.com" To: CCL Subject: CCL:G: TD-DFT opt failing in G09 Message-Id: <-41586-100403034439-13804-01r4I3zX0/6dVmfZMUfiFQ[]server.ccl.net> X-Original-From: Zhou Panwang Content-Type: multipart/alternative; boundary=000e0cd108dc0b62a104835044cc Date: Sat, 3 Apr 2010 15:43:59 +0800 MIME-Version: 1.0 Sent to CCL by: Zhou Panwang [pwzhou]_[gmail.com] --000e0cd108dc0b62a104835044cc Content-Type: text/plain; charset=ISO-8859-1 I have consulted this question with Gaussian Technique Support, and following are their answers. Please notice the last paragraph. Also, you can try use the last structure to restart the optimization or add the direct options to TDDFT. In the case of "No map to state **, you need to resolve more vectors" messages, this is usually an indication that one did not include enough excited states in the TD or CIS calculation. The "States=N" option to the "TD" or "CIS" keywords tells how many excited states to include in an excited state energy calculation. If this is not specified, the default value will be "States=3". The recommended value is to include a minimum of 2 or 3 more states than the state of interest. Thus, if you want to perform a geometry optimization for excited state 5, for example, I would recommend at least using "States=7" or "States=8". The geometry optimization will be done for one excited state M, selected with "Root=M", and one has to make sure that enough states are included in the CIS or TD expansion by having "States=N" where N is larger than M. It is possible that, at some point during an optimization of an excited state, the order of the excited states changes and the CIS or TD expansion might need to include more states in order to be able to follow correctly the state of interest. This is essentially what that message about including more vectors mean, that is that at that point, the number of states that you originally specified with "States=N" was not enough in order to solve for the state of interest, so a larger number "N" will need to be used for "States=N". Other times, the problem is that the ground state wavefunction becomes unstable, that is one of the states that was an excited at the initial geometry now becomes lower in energy than the state that was the ground state at the initial geometry. This kind of situation, unfortunately, cannot be modeled properly with single determinant expansions such as CIS or TD, and one would need to use CAS in order to be able to deal with the conical intersection or avoided crossing of states. Another thing to note is that one should be much more careful with geometry optimizations on excited states than for the ground state. Typically the energy differences among excited states are smaller than between the ground state and the first excited state. Thus, one can afford to perform larger geometry optimization steps when optimizing the ground state than in the case of optimizing an excited state. A "bad" geometry optimization step in the optimization of the ground state, may take you a bit off track but in following steps the optimization might find the way back and approach the converged structure. In the case of an optimization of an excited state, a "bad" geometry optimization step will also take you off track but, since other electronic states are close in energy, it is possible that at the new geometry the order of the excited states change and now the geometry optimization follows a different electronic state. This is not only a problem because the optimization could be pursuing a different state than the one you were interested in, but also because, if several of these changes occur during a geometry optimization, it may even be hopeless to continue with the optimization because the gradient information and the estimated hessian could be useless (since not all the previous points in the geometry optimization where points from the same potential energy surface). As a first measure to increase the reliability of the geometry optimization of excited states, I recommend to reduce the maximum allowed step size during geometry optimizations. Try "Opt=(MaxStep=10)" to set this value to 0.10 Bohr, or a smaller value if you still have problems. The default value is typically 0.30 Bohr. Reducing the maximum allowed step size will result in the geometry optimization taking more steps to reach convergence than with the default value. This will be true obviously for well-behaved geometry optimizations, but for problematic cases it will be the other way around, i.e. it will take fewer steps (and may even be impossible with the default step size) because it will be easier for the optimizer to follow a particular electronic state if the changes from step to step are not very drastic. 2010/4/1 Jamin Krinsky jamink_-_berkeley.edu > > Sent to CCL by: Jamin Krinsky [jamink(~)berkeley.edu] > Dear forum, > > I have a user who is getting a mysterious failure message while > attempting TD-DFT optimizations in G09. It's related to link 914 but > it doesn't make sense. Here is the route section: > > #p opt td=(singlets,nstates=6,root=1) rb3lyp/6-31+g(d) nosymm > int=ultrafine scf(xqc,maxconventionalcycles=60) > > The calculation runs for 6 geometry steps but the first excited state > energy is quite oscillatory. At the 7th step, it quits with the > following error: > > No map to state 1 > You need to solve for more vectors in order to follow this state. > Error termination via Lnk1e in /usr/software/gaussian/g09.revA02/l914.exe > > If he's following the 1st excited state then he shouldn't need more > states (increasing "nstates" to 20 does not help). I've never seen > this although my experience with this algorithm is minimal, and > although that error has come up a couple of times in these threads I > haven't seen a conclusive explanation. Any help with this would be > appreciated. > > Regards, > Jamin > > -- > 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> > > -- ======================================== Panwang Zhou State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences. Tel: 0411-84379195 Fax: 0411-84675584 ======================================== --000e0cd108dc0b62a104835044cc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I have consulted this question with Gaussian Technique Support, and followi= ng are their answers. Please notice the last paragraph.
Also, you can tr= y use the last structure to restart the optimization or add the direct opti= ons to TDDFT.

In the case of "No map to state **, you need to resolve more vecto= rs" messages, this is usually an indication that one did not include e= nough excited states in the TD or CIS calculation. The "States=3DN&quo= t; option to the "TD" or "CIS" keywords tells how many = excited states to include in an excited state energy calculation. If this i= s not specified, the default value will be "States=3D3". The reco= mmended value is to include a minimum of 2 or 3 more states than the state = of interest. Thus, if you want to perform a geometry optimization for excit= ed state 5, for example, I would recommend at least using "States=3D7&= quot; or "States=3D8". The geometry optimization will be done for= one excited state M, selected with "Root=3DM", and one has to ma= ke sure that enough states are included in the CIS or TD expansion by havin= g "States=3DN" where N is larger than M.

It is possible that, at some point during an optimization of an excited= state, the order of the excited states changes and the CIS or TD expansion= might need to include more states in order to be able to follow correctly = the state of interest. This is essentially what that message about includin= g more vectors mean, that is that at that point, the number of states that = you originally specified with "States=3DN" was not enough in orde= r to solve for the state of interest, so a larger number "N" will= need to be used for "States=3DN".

Other times, the problem is that the ground state wavefunction becomes = unstable, that is one of the states that was an excited at the initial geom= etry now becomes lower in energy than the state that was the ground state a= t the initial geometry. This kind of situation, unfortunately, cannot be mo= deled properly with single determinant expansions such as CIS or TD, and on= e would need to use CAS in order to be able to deal with the conical inters= ection or avoided crossing of states.

Another thing to note is that one should be much more careful with geom= etry optimizations on excited states than for the ground state. Typically t= he energy differences among excited states are smaller than between the gro= und state and the first excited state. Thus, one can afford to perform larg= er geometry optimization steps when optimizing the ground state than in the= case of optimizing an excited state.

A "bad" geometry optimization step in the optimization of the= ground state, may take you a bit off track but in following steps the opti= mization might find the way back and approach the converged structure. In t= he case of an optimization of an excited state, a "bad" geometry = optimization step will also take you off track but, since other electronic = states are close in energy, it is possible that at the new geometry the ord= er of the excited states change and now the geometry optimization follows a= different electronic state.

This is not only a problem because the optimization could be pursuing a= different state than the one you were interested in, but also because, if = several of these changes occur during a geometry optimization, it may even = be hopeless to continue with the optimization because the gradient informat= ion and the estimated hessian could be useless (since not all the previous = points in the geometry optimization where points from the same potential en= ergy surface).

As a first measure to increase the reliability of the geometry optimiza= tion of excited states, I recommend to reduce the maximum allowed step size= during geometry optimizations. Try "Opt=3D(MaxStep=3D10)" to set= this value to 0.10 Bohr, or a smaller value if you still have problems. Th= e default value is typically 0.30 Bohr. Reducing the maximum allowed step s= ize will result in the geometry optimization taking more steps to reach con= vergence than with the default value. This will be true obviously for well-= behaved geometry optimizations, but for problematic cases it will be the ot= her way around, i.e. it will take fewer steps (and may even be impossible w= ith the default step size) because it will be easier for the optimizer to f= ollow a particular electronic state if the changes from step to step are no= t very drastic.

2010/4/1 Jamin Krinsky jamink_-_berkeley.edu <owner-chemistry_-_ccl.net><= br>

Sent to CCL by: Jamin Krinsky [jamink(~)berkeley.edu]
Dear forum,

I have a user who is getting a mysterious failure message while
attempting TD-DFT optimizations in G09. It's related to link 914 but it doesn't make sense. Here is the route section:

#p opt td=3D(singlets,nstates=3D6,root=3D1) rb3lyp/6-31+g(d) nosymm
int=3Dultrafine scf(xqc,maxconventionalcycles=3D60)

The calculation runs for 6 geometry steps but the first excited state
energy is quite oscillatory. At the 7th step, it quits with the
following error:

No map to state =A0 =A0 =A01
You need to solve for more vectors in order to follow this state.
Error termination via Lnk1e in /usr/software/gaussian/g09.revA02/l914.exe
If he's following the 1st excited state then he shouldn't need more=
states (increasing "nstates" to 20 does not help). I've never= seen
this although my experience with this algorithm is minimal, and
although that error has come up a couple of times in these threads I
haven't seen a conclusive explanation. Any help with this would be
appreciated.

Regards,
Jamin

--
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.cc= hem.berkeley.edu



-=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 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST_-_ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
=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
Panwang Zhou
State Key Laboratory of Molecul= ar Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Aca= demy of Sciences.
Tel: 0411-84379195 Fax: 0411-84675584
=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

--000e0cd108dc0b62a104835044cc-- From owner-chemistry@ccl.net Sat Apr 3 15:52:00 2010 From: "Robert V. Kolakowski robertk%%scripps.edu" To: CCL Subject: CCL:G: Converting Gaussian .log NMR output to .jdx format Message-Id: <-41587-100403130033-17653-j4/kCW3ZZPy7I9aAJqu87w+*+server.ccl.net> X-Original-From: "Robert V. Kolakowski" Date: Sat, 3 Apr 2010 13:00:31 -0400 Sent to CCL by: "Robert V. Kolakowski" [robertk-*-scripps.edu] Good Day, Has anyone out there found an off the shelf solution for converting Gaussian *.log NMR output to the universal *.jdx format? I'm trying to visualize calculated spin-spin couplings. Any help would be welcome. Cheers, Robert V. Kolakowski, Ph.D. The Scripps Research Institute La Jolla, CA, 92037 robertk::scripps.edu From owner-chemistry@ccl.net Sat Apr 3 22:53:00 2010 From: "Jamin Krinsky jamink^-^berkeley.edu" To: CCL Subject: CCL:G: TD-DFT opt failing in G09 Message-Id: <-41588-100403214051-16148-jG+2aJsEGotFu9VG/hR7PA===server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 3 Apr 2010 18:40:41 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink-,-berkeley.edu] Dear Zhou, Thank you very much for your detailed response. I had suggested to that user that he try using a smaller optimization step size (not really thinking it would help) and just got an email saying that it fixed the problem. So your suggestion of decreasing "maxstep" is indeed a good one! Best regards, Jamin On Sat, Apr 3, 2010 at 12:43 AM, Zhou Panwang pwzhou ~ gmail.com wrote: > I have consulted this question with Gaussian Technique Support, and > following are their answers. Please notice the last paragraph. > Also, you can try use the last structure to restart the optimization or a= dd > the direct options to TDDFT. > > In the case of "No map to state **, you need to resolve more vectors" > messages, this is usually an indication that one did not include enough > excited states in the TD or CIS calculation. The "States=3DN" option to t= he > "TD" or "CIS" keywords tells how many excited states to include in an > excited state energy calculation. If this is not specified, the default > value will be "States=3D3". The recommended value is to include a minimum= of 2 > or 3 more states than the state of interest. Thus, if you want to perform= a > geometry optimization for excited state 5, for example, I would recommend= at > least using "States=3D7" or "States=3D8". The geometry optimization will = be done > for one excited state M, selected with "Root=3DM", and one has to make su= re > that enough states are included in the CIS or TD expansion by having > "States=3DN" where N is larger than M. > > It is possible that, at some point during an optimization of an excited > state, the order of the excited states changes and the CIS or TD expansio= n > might need to include more states in order to be able to follow correctly > the state of interest. This is essentially what that message about includ= ing > more vectors mean, that is that at that point, the number of states that = you > originally specified with "States=3DN" was not enough in order to solve f= or > the state of interest, so a larger number "N" will need to be used for > "States=3DN". > > Other times, the problem is that the ground state wavefunction becomes > unstable, that is one of the states that was an excited at the initial > geometry now becomes lower in energy than the state that was the ground > state at the initial geometry. This kind of situation, unfortunately, can= not > be modeled properly with single determinant expansions such as CIS or TD, > and one would need to use CAS in order to be able to deal with the conica= l > intersection or avoided crossing of states. > > Another thing to note is that one should be much more careful with geomet= ry > optimizations on excited states than for the ground state. Typically the > energy differences among excited states are smaller than between the grou= nd > state and the first excited state. Thus, one can afford to perform larger > geometry optimization steps when optimizing the ground state than in the > case of optimizing an excited state. > > A "bad" geometry optimization step in the optimization of the ground stat= e, > may take you a bit off track but in following steps the optimization migh= t > find the way back and approach the converged structure. In the case of an > optimization of an excited state, a "bad" geometry optimization step will > also take you off track but, since other electronic states are close in > energy, it is possible that at the new geometry the order of the excited > states change and now the geometry optimization follows a different > electronic state. > > This is not only a problem because the optimization could be pursuing a > different state than the one you were interested in, but also because, if > several of these changes occur during a geometry optimization, it may eve= n > be hopeless to continue with the optimization because the gradient > information and the estimated hessian could be useless (since not all the > previous points in the geometry optimization where points from the same > potential energy surface). > > As a first measure to increase the reliability of the geometry optimizati= on > of excited states, I recommend to reduce the maximum allowed step size > during geometry optimizations. Try "Opt=3D(MaxStep=3D10)" to set this val= ue to > 0.10 Bohr, or a smaller value if you still have problems. The default val= ue > is typically 0.30 Bohr. Reducing the maximum allowed step size will resul= t > in the geometry optimization taking more steps to reach convergence than > with the default value. This will be true obviously for well-behaved > geometry optimizations, but for problematic cases it will be the other wa= y > around, i.e. it will take fewer steps (and may even be impossible with th= e > default step size) because it will be easier for the optimizer to follow = a > particular electronic state if the changes from step to step are not very > drastic. > > 2010/4/1 Jamin Krinsky jamink_-_berkeley.edu >> >> Sent to CCL by: Jamin Krinsky [jamink(~)berkeley.edu] >> Dear forum, >> >> I have a user who is getting a mysterious failure message while >> attempting TD-DFT optimizations in G09. It's related to link 914 but >> it doesn't make sense. Here is the route section: >> >> #p opt td=3D(singlets,nstates=3D6,root=3D1) rb3lyp/6-31+g(d) nosymm >> int=3Dultrafine scf(xqc,maxconventionalcycles=3D60) >> >> The calculation runs for 6 geometry steps but the first excited state >> energy is quite oscillatory. At the 7th step, it quits with the >> following error: >> >> No map to state =A0 =A0 =A01 >> You need to solve for more vectors in order to follow this state. >> Error termination via Lnk1e in /usr/software/gaussian/g09.revA02/l914.ex= e >> >> If he's following the 1st excited state then he shouldn't need more >> states (increasing "nstates" to 20 does not help). I've never seen >> this although my experience with this algorithm is minimal, and >> although that error has come up a couple of times in these threads I >> haven't seen a conclusive explanation. Any help with this would be >> appreciated. >> >> Regards, >> Jamin >> >> -- >> 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 >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY .. ccl.net or use: >> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message >> >> E-mail to administrators: CHEMISTRY-REQUEST .. ccl.net or use >> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message>> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml>> =A0 =A0 =A0http://www.ccl.net/spammers.txt>> >> > > > > -- > =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 > Panwang Zhou > State Key Laboratory of Molecular Reaction Dynamics > Dalian Institute of Chemical Physics > Chinese Academy of Sciences. > Tel: 0411-84379195 Fax: 0411-84675584 > =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 > > --=20 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