[molpro-user] optg and symmetry
Luis Poveda
poveda.calvino at gmail.com
Wed Nov 4 10:47:37 GMT 2009
Dear Tereza,
May be you have a symmetry-breaking error. OPTG move the starting geommetry
along the energy gradient. If you specify symmetry to start and the atoms
begin to move, the new set of integrals have to be calculated at a lower
symmetry and the program can't figure out what to do. use "nosym" in
geometry card, if the optimization procedure work well you will get a nearly
symmetric structure...
On Mon, Nov 2, 2009 at 2:39 PM, tereza sedivcova <tereza.sedivcova at gmail.com
> wrote:
> Dear Tim Lillestolen and others MOLPRO users,
> did you solve your problem?
> Because I have the same now, and I can not see a bug (bugs) in my Z-matrix.
>
> I am interested in FSO3 radical in its C3v symmery, however even if I tryed
> it
> for Cs or C1 symmetry I obtain the same error.
> The inputs for all three geometries are below.
>
> Thank you very very much for your help,
> Tereza
> **************************************************************
> Laboratory of High Resolution Molecular Spectroscopy
> Department of Analytical Chemistry
> Institute of Chemical Technology, Prague
> **************************************************************
>
> input:
> ***C3v symmetry point group
>
> !
> memory,500,m
> gprint,orbital,civector
> geometry={
> Angstrom;
> f;
> s,f,fs;
> o1,s,so,f,oso;
> o2,s,so,f,oso,o1,D;
> o3,s,so,f,oso,o2,D;
> }
>
> fs = 1.542;
> so = 1.443;
> oso = 105.404;
> D = 120.000;
>
> basis=vdz;
> int;
> {uhf; occ, 17,8; wf,49,2,1;}
>
> {multi; occ, 19,9; closed,15,6; wf,49,2,1;state,1;
> maxiter,100;}
>
> {optg;}
> forces;
>
> put, molden, 1.molden;
>
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&
> ***Cs
> memory,500,m
> gprint,orbital,civector
> geometry={
> Angstrom;
> s;
> f,s,fs;
> o1,s,so1,f,oso1;
> o2,s,so1,f,oso1,o1,D1;
> o3,s,so2,f,oso2,o2,D2;
> }
>
> fs = 1.542;
> so1 = 1.443;
> so2 = 1.443;
> oso1 = 105.404;
> oso2 = 105.404;
> D1 = 120.000;
> D2 = 120.000;
>
> basis=vdz;
> int;
> {uhf; occ, 17,8; wf,49,2,1;}
>
> {multi; occ, 19,9; closed,15,6; wf,49,2,1;state,1;
> maxiter,100;}
>
> {optg;}
> forces;
>
> put, molden, 1.molden;
>
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> ***,C1
>
> memory,500,m
> gprint,orbital,civector
> geometry={
> Angstrom;
> s;
> f,s,fs;
> o1,s,so1,f,oso1;
> o2,s,so2,f,oso2,o1,D1;
> o3,s,so3,f,oso3,o2,D2;
> }
>
> fs = 1.542;
> so1 = 1.443;
> so2 = 1.443;
> so3 = 1.443;
> oso1 = 105.404;
> oso2 = 105.404;
> oso3 = 105.404;
> D1 = 120.000;
> D2 = 120.000;
>
> basis=vdz;
> int;
> {uhf; occ, 17,8; wf,49,2,1;}
>
> {multi; occ, 19,9; closed,15,6; wf,49,2,1;state,1;
> maxiter,100;}
>
> {optg;}
> forces;
>
> put, molden, 1.molden;
>
>
>
>
>
> On Wed, Nov 5, 2008 at 12:24 PM, lillestolen
> <timothy.lillestolen at nottingham.ac.uk> wrote:
> > Dear Molpro users,
> >
> > I feel like I'm probably missing something simple here, but I still
> > can't figure out what I am doing wrong. I am trying to optimise the
> > geometry of carbonic acid (H2CO3) with C2V symmetry at the
> > B3LYP/aug-cc-pVDZ level of theory. I am including the input file at
> > the end of the message. The first energy evaluation works just fine,
> > and the program detects the correct C2V symmetry. However, after the
> > first displacements are calculated I get the following error:
> >
> >
> > Optimization point 1
> >
> > Variable Last Current
> > Next Gradient Hessian
> >
> > E(KS-SCF000) / Hartree 0.00000000 -264.87588720 0.00000000
> > OC1 / ANGSTROM 0.00000000 1.22200000 1.28411786
> > -0.25660683 4.00134221
> > OC2 / ANGSTROM 0.00000000 1.22200000 1.25951398
> > -0.32956964 8.18713291
> > OCO / DEGREE 0.00000000 120.00000000
> > 119.07590136 0.00134251 0.00164275
> > DIH4 / DEGREE 0.00000000 180.00000000
> > 180.00000000 0.00000000 0.00000000
> > HO / ANGSTROM 0.00000000 0.88000000 0.94600782
> > -0.41770827 6.28691438
> > HOC / DEGREE 0.00000000 120.00000000
> > 117.35334871 0.00102677 0.00046113
> > DIH5 / DEGREE 0.00000000 0.00000000
> > 0.00000000 0.00000000 0.00000000
> > DIH6 / DEGREE 0.00000000 180.00000000
> > 180.00000000 0.00000000 0.00000000
> > Convergence: 0.00000000 (line search)
> > 0.19172405 0.32724871 (total)
> > The request for symmetry elements X,Y, cannot be honoured
> > ? Error
> > ? Symmetry problem
> > ? The problem occurs in zmatrix.f:zmat_orient
> >
> > ERROR EXIT
> > CURRENT STACK: MAIN
> >
> >
> >
> **********************************************************************************************************************************
> > The request for symmetry elements X,Y, cannot be honoured
> >
> > Prototype coordinates
> > 1 2 3
> > 4 5 6
> > 1 0.0000000 0.0000000 0.0000000 0.0000000
> > 0.0000000 0.0000000
> > 2 -0.0240505 1.2534949 1.1355597 -2.4015615
> > 0.1491318 0.3359890
> > 3 -0.0252998 2.0378084 -2.1038457 0.0864578
> > -3.5947566 3.5720959
> > ? Error
> > ? Symmetry problem
> > ? The problem occurs in zmatrix.f:zmat_orient
> >
> > RECURSIVE CALL OF FEHLER. EMERGENCY STOP.
> > FILE INFORMATION MAY BE LOST
> >
> > RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
> >
> > EMERGENCY STOP
> >
> >
> > I get the same message if I try and do the optimisation with hartree
> > fock (replacing ks,b3lyp with hf). Am I doing something incorrectly
> > with my z-matrix? Or is there another option that I am missing out on?
> > I really need to get the final geometry with the correct symmetry as I
> > am calculating some atomic properties using these geometries and I need
> > symmetric atoms. Much thanks in advance for any advice/help,
> >
> > best regards,
> >
> > Tim Lillestolen
> > Wheatley Group
> > University of Nottingham
> >
> >
> > input file:
> >
> > ***,h2co3
> >
> > basis=avdz
> >
> > geometry={
> > angstrom;
> > c;
> > o1, c,oc1;
> > o2, c,oc2,o1,oco;
> > o3, c,oc2,o1,oco,o2,dih4;
> > h1,o2,ho,c ,hoc,o3,dih5;
> > h2,o1,ho,c ,hoc,o2,dih6;
> > }
> >
> > oc1 = 1.222;
> > oc2 = 1.222;
> > ho = 0.88;
> >
> >
> > oco= 120.000;
> > hoc= 120.000;
> >
> > dih4= 180.000;
> > dih5= 0.000;
> > dih6= 180.000;
> >
> > ks,b3lyp;
> > optg,symmetry=auto,coord=zmat;
> >
> >
> > This message has been checked for viruses but the contents of an
> attachment
> > may still contain software viruses, which could damage your computer
> system:
> > you are advised to perform your own checks. Email communications with the
> > University of Nottingham may be monitored as permitted by UK legislation.
> >
> > _______________________________________________
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> >
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