[molpro-user] point group identification problem

[Tatiana Korona]

There is no possibility that the EOM-CCSD program changes the symmetry, it is 
always the same as in the preceding HF and CCSD programs.

If you still have problems please send the _whole_ input and output.

btw you have "very short bonds", shouldn't the z1 coordinage be 
rather (MINUS)-0.2771714009?

Best wishes,

Tatiana


On Tue, 21 Dec 2010, raman v wrote:

> I must also add two things here:  when I adjust the coordinate in such a way
> that angle 2-1-3 becomes 0.0, this consequents in angle 1-2-3 becoming
> 179.999...
>
> Secondly if I just give the three carbon atoms without the hydrogen atoms,
> the angles are nevertheless the same but the program approximates it to the
> abelian C2v group.
>
>
> On Tue, Dec 21, 2010 at 5:07 PM, raman v <vraman16 at gmail.com> wrote:
>
>> Many thanks for the prompt response from Peter and Sham. I did change the Z
>> coordinate of the last hydrogen and resubmitted using the same input that I
>> had mailed last time. It was indeed identified as C2v. so using this
>> corrected coordinate when I submitted the EOM job, once again it identified
>> it as Cs. I have appended herewith the relevant portion of the output file
>> of the EOM job where you can see the input coordinate as well as the point
>> group identification by the program.
>>
>> =========================================================================
>>
>>  Geometry written to block  1 of record 700
>>
>>
>>  Point group  Cs
>>
>>
>>
>>  ATOMIC COORDINATES
>>
>>  NR  ATOM    CHARGE       X              Y              Z
>>
>>    1  C       6.00    0.000000000    0.000000000    0.277171401
>>    2  C       6.00    0.000000000    0.000000000    1.025368410
>>    3  C       6.00    0.000000000    0.000000000    2.367681277
>>    4  H       1.00    0.000000000   -0.924341858    2.942060857
>>    5  H       1.00    0.000000000    0.924341858    2.942060857
>>
>>  CAUTION
>>  VERY SHORT BOND LENGTHS PRESENT - IS THIS RIGHT?
>>
>>
>>  Bond lengths in Bohr (Angstrom)
>>
>>  1-2  0.748197009  1-3  2.090509876  1-4  2.820645969  1-5  2.820645969
>> 2-3  1.342312867
>>      (0.395928805)     (1.106250182)     (1.492621562)
>> (1.492621562)     (0.710321377)
>>
>>  2-4  2.127937454  2-5  2.127937454  3-4  1.088264569  3-5  1.088264569
>>      (1.126056003)     (1.126056003)     (0.575884807)     (0.575884807)
>>
>>  Bond angles
>>
>>   1-2-3  180.00000000   1-2-4  154.25390041   1-2-5  154.25390041
>> 1-3-2    0.00000000
>>
>>   1-3-4  121.85652945   1-3-5  121.85652945   1-4-2    6.61651767   1-4-3
>> 39.01388864
>>
>>   1-5-2    6.61651767   1-5-3   39.01388864   2-1-3    0.00000085
>> 2-1-4   19.12958192
>>
>>   2-1-5   19.12958192   2-3-4  121.85652945   2-3-5  121.85652945
>> 2-4-3   32.39737096
>>
>>   2-5-3   32.39737096   3-1-4   19.12958192   3-1-5   19.12958192   3-2-4
>> 25.74609959
>>
>>   3-2-5   25.74609959   4-1-5   38.25916383   4-2-5   51.49219918   4-3-5
>> 116.28694111
>>
>>
>> =================================================================================
>>
>> You may please see that angle 1-2-3 is 180.00 whereas angle 2-1-3 is
>> 0.00000085. The other angles and bond lengths that I have highlighted in
>> yellow are in fact perfect and thus, due to this angle 2-1-3 alone that the
>> program is identifying it as Cs.
>>
>> Regards
>> raman
>>
>>
>>
>
>
> -- 
> Regards,
> V. Ramanathan.
>
> "To grow old is mandatory, to mature is optional."
>
> "Knowledge is like food. We can share it only if we have it."
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)