From owner-chemistry@ccl.net Thu Jul 6 09:32:00 2017 From: "Brad Rose brose-x-live.com" To: CCL Subject: CCL: GAMESS Convergence Problem Message-Id: <-52874-170706093112-23751-Ar+5wkegaBH8qwMO+FLgoA]![server.ccl.net> X-Original-From: "Brad Rose" Date: Thu, 6 Jul 2017 09:31:11 -0400 Sent to CCL by: "Brad Rose" [brose{}live.com] Dear Sara, SCF convergence will be a problem with all the diffuse functions. It takes time and practice to learn how to tell what could be the cause, something worth your time if you plan on doing this work. The first thing I would consider is the integral cutoff values, these are ICUT and one other parameter that I don't recall offhand, I believe there should be a warning in your output about the integral cutoffs if you are running into linear dependancies (you likely are with all the diffuse functions present). To get a reasonable geometry close to the local minima I would suggest removing the diffuse functions from all but the anion and add dispersion correction (the dispersion correction is computationally cheap). Regards, Brad Rose Sent to CCL by: "Sara Mahmoud" [smahmoud%x%sci.cu.edu.eg] Sent to CCL by Sara[smahmoud|*|sci.cu.edu.eg] Dear all, I'm trying to study the adsorption of some ions on graphene flakes using GAMESS-US program. When I optimize the ion-graphene system I get this error message after several points of optimization. ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART **** THE GEOMETRY SEARCH IS NOT CONVERGED! **** I am using the DFT functional B3LYP with 6-31+G(d) basis set as a starting level of calculation, I'm going to justify both the functional and basis set and then include the suitable dispersion corrections in single point energy calculations. This is some of the input I used: $CONTRL MAXIT=200 ISPHER=0 $SCF DIRSCF=.T. SOSCF=.F. DIIS=.T. SHIFT=.T. DAMP=.t. $STATPT OPTTOL=0.00045 NSTEP=300 I'm a new student in the field and have no experience in GAMESS-US program. What I need to know is how can I get my jobs converged? and what are the keywords that should I use to improve the SCF convergence for this kind of interaction (ion-pi-system interaction)? Any help concerning this point will be highly appreciated. Thanks in advance for all of you. Sara From owner-chemistry@ccl.net Thu Jul 6 14:39:00 2017 From: "Giuseppe Mallia g.mallia.:.imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2017 - Ab initio Modelling in Solid State Chemistry / DEADLINE Message-Id: <-52875-170706121039-20219-RT4871EC6WCohx0qHJ0UNQ . server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Thu, 6 Jul 2017 12:10:37 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia/a\imperial.ac.uk] ################################################################# ==> MSSC2017 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL http://www.imperial.ac.uk/mssc2017 London (UK), September 18-22, 2017 ################################################################# MSSC2017 -Ab initio Modelling in Solid State Chemistry London Edition (New Users): London (UK), 18 - 22 September 2017 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2017 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available. Registration is open. If you need an invitation letter for visa application, please proceed with the registration. The list of lecturers, registration details and general information can be found at the official School web site: http://www.imperial.ac.uk/mssc2017 Extended deadline for payment of early bird fees: Friday 14th July Deadline for payment of standard fees: Friday 4th August From owner-chemistry@ccl.net Thu Jul 6 18:03:00 2017 From: "Sara Elgengehi smahmoud:_:sci.cu.edu.eg" To: CCL Subject: CCL: GAMESS Convergence Problem Message-Id: <-52876-170706174458-400-ok1QO1jr/7O2lUKQkLfXEA^^server.ccl.net> X-Original-From: Sara Elgengehi Content-Type: multipart/alternative; boundary="001a1144f218c0a1790553ad067b" Date: Thu, 6 Jul 2017 23:44:50 +0200 MIME-Version: 1.0 Sent to CCL by: Sara Elgengehi [smahmoud(_)sci.cu.edu.eg] --001a1144f218c0a1790553ad067b Content-Type: text/plain; charset="UTF-8" Dear Brad, Thank you very much for your response. I actually used ICUT=11 and still there is a problem in the convergence. Here is the warning message: THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE. THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS 5.173593E-09 THERE ARE 18 EIGENVALUES LESS THAN QMTTOL= 1.00E-06 EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE, IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE. THIS WILL MOST LIKELY CHANGE THE ENERGY ON THE ORDER OF TENS OF MICROHARTREES, DEPENDING ON THE NUMBER OF ORBITALS REMOVED. THE VALUE OF QMTTOL CAN BE CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW 1.0E-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0E-07 AND 1.0E-06 MAY REQUIRE LOOSENING OF THE DENSITY CRITERION (CONV IN $SCF), MORE ACCURATE INTEGRAL EVALUATION (ICUT=11 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX CONSTRUCTION (FDIFF=.FALSE. IN $SCF), OR CHANGING THE SCF CONVERGER (DIIS=.TRUE. IN $SCF). I think that you meant QMTTOL, but how to loosen it without affecting the accuracy? I will also try what you suggested about the diffuse functions. Regards, Sara On Thu, Jul 6, 2017 at 3:31 PM, Brad Rose brose-x-live.com < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: "Brad Rose" [brose{}live.com] > Dear Sara, > > SCF convergence will be a problem with all the diffuse functions. It > takes time and practice to learn how to tell what could be the cause, > something worth your time if you plan on doing this work. The first thing > I would consider is the integral cutoff values, these are ICUT and one > other parameter that I don't recall offhand, I believe there should be a > warning in your output about the integral cutoffs if you are running into > linear dependancies (you likely are with all the diffuse functions > present). To get a reasonable geometry close to the local minima I would > suggest removing the diffuse functions from all but the anion and add > dispersion correction (the dispersion correction is computationally > cheap). > > Regards, > Brad Rose > > > > Sent to CCL by: "Sara Mahmoud" [smahmoud%x%sci.cu.edu.eg] > Sent to CCL by Sara[smahmoud|*|sci.cu.edu.eg] > Dear all, > > I'm trying to study the adsorption of some ions on graphene flakes using > GAMESS-US program. When I optimize the ion-graphene system I get this > error message after several points of optimization. > > ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED > UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART > **** THE GEOMETRY SEARCH IS NOT CONVERGED! **** > > I am using the DFT functional B3LYP with 6-31+G(d) basis set as a > starting level of calculation, I'm going to justify both the functional > and basis set and then include the suitable dispersion corrections in > single point energy calculations. This is some of the input I used: > > $CONTRL MAXIT=200 ISPHER=0 > $SCF DIRSCF=.T. SOSCF=.F. DIIS=.T. SHIFT=.T. DAMP=.t. > $STATPT OPTTOL=0.00045 NSTEP=300 > > I'm a new student in the field and have no experience in GAMESS-US > program. What I need to know is how can I get my jobs converged? and what > are the keywords that should I use to improve the SCF convergence for > this kind of interaction (ion-pi-system interaction)? > > Any help concerning this point will be highly appreciated. > Thanks in advance for all of you. > Sara> > > -- *Disclaimer:* This E-mail represents the views of its author only and does not necessarily reflect the opinions of Faculty of Science (*SCI *). We do not assume responsibility for any loss, damage (including direct, indirect, punitive, special, or consequential loss or damage), which you may directly or indirectly suffer from this email or its contents or through the ways of handling this email which includes sending, receiving, replying, forwarding, deleting, saving or changing and adjusting its content in any way. --001a1144f218c0a1790553ad067b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Brad,

Thank you very much for your= response.=C2=A0

I actually used ICUT=3D11 and sti= ll there is a problem in the convergence. Here is the warning message:

THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR D= EPENDENCE.
=C2=A0THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS= =C2=A0 5.173593E-09
=C2=A0THERE ARE =C2=A0 18 EIGENVALUES LESS T= HAN QMTTOL=3D =C2=A01.00E-06
=C2=A0EIGENVECTORS BELOW -QMTTOL- AR= E DROPPED FROM THE MO SPACE,
=C2=A0IN ORDER TO ELIMINATE THE APPR= OXIMATE LINEAR DEPENDENCE.

=C2=A0THIS WILL MOST LI= KELY CHANGE THE ENERGY ON THE ORDER OF TENS OF MICROHARTREES,
=C2= =A0DEPENDING ON THE NUMBER OF ORBITALS REMOVED.=C2=A0 THE VALUE OF QMTTOL C= AN BE=C2=A0
=C2=A0CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW= 1.0E-07 PROBABLY WON'T
=C2=A0CONVERGE.=C2=A0 EIGENVALUES BET= WEEN 1.0E-07 AND 1.0E-06 MAY REQUIRE LOOSENING OF
=C2=A0THE DENSI= TY CRITERION (CONV IN $SCF), MORE ACCURATE INTEGRAL EVALUATION
= =C2=A0(ICUT=3D11 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX
=C2=A0CONSTRUCTION (FDIFF=3D.FALSE. IN $SCF), OR CHANGING THE SCF CONVERG= ER
=C2=A0(DIIS=3D.TRUE. IN $SCF).

= I think that you meant QMTTOL, but how to loosen it without affecting the a= ccuracy?

I will also try what you suggested about = the diffuse functions.=C2=A0

Regards,
Sa= ra


On Thu, Jul 6, 2017 at 3:31 PM, Brad Rose brose-x-live.com <owner-chemistry**ccl.net>= wrote:

Sent to CCL by: "Brad=C2=A0 Rose" [brose{}live.com]
Dear Sara,

SCF convergence will be a problem with all the diffuse functions. It
takes time and practice to learn how to tell what could be the cause,
something worth your time if you plan on doing this work. The first thing I would consider is the integral cutoff values, these are ICUT and one
other parameter that I don't recall offhand, I believe there should be = a
warning in your output about the integral cutoffs if you are running into linear dependancies (you likely are with all the diffuse functions
present). To get a reasonable geometry close to the local minima I would suggest removing the diffuse functions from all but the anion and add
dispersion correction (the dispersion correction is computationally
cheap).

Regards,
Brad Rose



Sent to CCL by: "Sara=C2=A0 Mahmoud" [smahmoud%x%sci.cu.edu.eg] Sent to CCL by Sara[smahmoud|*|sci.cu.edu.eg]
Dear all,

I'm trying to study the adsorption of some ions on graphene flakes usin= g
GAMESS-US program. When I optimize the ion-graphene system I get this
error message after several points of optimization.

***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
=C2=A0 =C2=A0 =C2=A0UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED = FOR RESTART
=C2=A0**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****

I am using the DFT functional B3LYP with 6-31+G(d) basis set as a
starting level of calculation, I'm going to justify both the functional=
and basis set and then include the suitable dispersion corrections in
single point energy calculations. This is some of the input I used:

$CONTRL MAXIT=3D200 ISPHER=3D0
$SCF DIRSCF=3D.T. SOSCF=3D.F. DIIS=3D.T. SHIFT=3D.T. DAMP=3D.t.
$STATPT OPTTOL=3D0.00045 NSTEP=3D300

I'm a new student in the field and have no experience in GAMESS-US
program. What I need to know is how can I get my jobs converged? and what are the keywords that should I use to improve the SCF convergence for
this kind of interaction (ion-pi-system interaction)?

Any help concerning this point will be highly appreciated.
Thanks in advance for all of you.
Sara



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This E-mail represents the views of its author only a= nd does not necessarily reflect the opinions of Faculty of Science (SCI)= . We do not assume responsibility for any loss, damage (including direct, indirect, punitive, special, or consequential loss or damage), which you may directly or indire= ctly suffer from this email or its contents or through the ways of handling this email which includes sending, receiving, replying, forwarding, deleting, sa= ving or changing and adjusting its content in any way.

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--001a1144f218c0a1790553ad067b--