[molpro-user] optg and symmetry
tereza sedivcova
tereza.sedivcova at gmail.com
Mon Nov 2 14:39:36 GMT 2009
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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