[molpro-user] optg and symmetry
Hans-Joachim Werner
werner at theochem.uni-stuttgart.de
Wed Nov 4 11:46:20 GMT 2009
The problem is that you try to optimize with a symmetric structure,
while
the minimum is less symmetric. With other words, you are looking for a
saddle point. Numerical deviations from the symmetric structure can then
lead to the symmetry breaking error you have encountered. If the
symmetric
structure is really what you want, then can can use
{optg;inactive,d1,d2}
and it will converge. The result is
E(MULTI000) / Hartree -721.44795033 -721.44795072 0.00000000
FS / ANGSTROM 1.55737684 1.55730460
1.55728459 0.00003211 3.16565802
SO1 / ANGSTROM 1.43718585 1.43697248
1.43697882 -0.00001987 2.76653608
OSO1 / DEGREE 104.44542861 104.46248545
104.46257370 0.00000048 0.00020110
SO2 / ANGSTROM 1.47416992 1.47392292
1.47384721 0.00015022 2.84645040
OSO2 / DEGREE 104.20339288 104.18121886
104.17590854 0.00000114 0.00018690
SO3 / ANGSTROM 1.47416992 1.47392292
1.47384721 0.00015022 2.84645040
OSO3 / DEGREE 104.20339288 104.18121886
104.17590854 0.00000114 0.00018690
Convergence: 0.00000000 (line search)
0.00024431 0.00014935 (total)
If you are looking for the minimum, you should start with a slightly
displaced geometry.
This yields after optimization (in C1 symmetry)
Variable Last Current
Next Gradient Hessian
E(MULTI000) / Hartree -721.47056745 -721.47056820 0.00000000
FS / ANGSTROM 1.56554151 1.56560614
1.56561237 0.00001544 3.24796822
SO1 / ANGSTROM 1.59686592 1.59709395
1.59713240 -0.00003870 2.17830248
OSO1 / DEGREE 98.23051197 98.22898085
98.21213578 0.00000330 0.00019792
SO2 / ANGSTROM 1.42700826 1.42714076
1.42721765 -0.00019504 3.93132875
OSO2 / DEGREE 107.78577103 107.85573425
107.87763529 -0.00000190 0.00016594
D1 / DEGREE 111.71389954 111.69366244
111.69255063 0.00000119 0.00010771
SO3 / ANGSTROM 1.41826777 1.41838093
1.41849831 -0.00036016 3.81880552
OSO3 / DEGREE 106.47258790 106.43860815
106.43073999 -0.00000018 0.00021831
D2 / DEGREE 137.60538845 137.58281179
137.56488041 0.00000331 0.00017498
Convergence: 0.00000000 (line search)
0.00065227 0.00036855 (total)
Joachim Werner
Am 04.11.2009 um 11:47 schrieb Luis Poveda:
> 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;
> >
> >
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> >
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> >
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