Re: CCL:Charges on atoms



Mike,

I made a mistake earlier.... Corrected form for Mulliken..

Subject:
            Re: CCL:Charges on atoms
       Date:
            Fri, 25 Feb 2000 09:24:06 +0000
      From:
            jmmckel ^at^ attglobal.net
        To:
            Mike Peleah <mike ^at^ mnc.md>
 References:
            1
 
 
 

Mike,

I suspect that different types of charge are being calculated, as you might be
thinking.

ZDO electron population = Sum over orbitals i on atom A = sum P(i,i)

Mulliken                       =  Sum over all  orbitals j to give the diagonal of P' and then over all orbitals i on A  [see next line]

             S(i,j)*[S(-0.5)PS(-0.5)](i,j)
 

John McKelvey

Mike Peleah wrote:

> +======================---------------- --- -- -  -   -     -        .
> | Dear chemistry,
> :
> >.
>
> I  calculated  Co(H2O)6  molecule  using  INDO1/S  method in ArgusLab
> and ZINDO/S method in HyperChem.
>
> I  noticed  that  in  case  of  open-shell (charge of complex +2) both
> ArgusLab and HyperChem gave different charges on different O atoms. In
> case  of  closed-shell  (charge  of  complex  +3)  both  ArgusLab  and
> HyperChem  gave  symmetrical  charges  on  O  atoms.  But  in  case of
> HyperChem  charge  on  Co  atom  is significally lower than in case of
> ArgusLab and ab initio calculations using PC GAMESS:
>
>           GAMESS      ArgusLab      HyperChem
>           STO-6G       INDO1/s       ZINDO/S
> Co       1.455494      1.3606        0.474617
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> O       -0.406453     -0.4417       -0.189609
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
> H        0.331935      0.3574        0.305253
>
> Could anybody help me?
>
> Also, I will be thankfull if somebody point me out where could I find
> definition of "ZDO charges" and "Mulliken atomic charges"
>
> Best regards,
>  Mike                          mailto:mike ^at^ mnc.md
>                                                                      .
>                                                                      :
>                                                                      |
> >.        -     -   -  - -- --- ----------------======================+
>
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Mike Peleah wrote:

+======================---------------- --- -- -  -   -     -        .
| Dear chemistry,
:
>.

I  calculated  Co(H2O)6  molecule  using  INDO1/S  method in ArgusLab
and ZINDO/S method in HyperChem.

I  noticed  that  in  case  of  open-shell (charge of complex +2) both
ArgusLab and HyperChem gave different charges on different O atoms. In
case  of  closed-shell  (charge  of  complex  +3)  both  ArgusLab  and
HyperChem  gave  symmetrical  charges  on  O  atoms.  But  in  case of
HyperChem  charge  on  Co  atom  is significally lower than in case of
ArgusLab and ab initio calculations using PC GAMESS:

          GAMESS      ArgusLab      HyperChem
          STO-6G       INDO1/s       ZINDO/S
Co       1.455494      1.3606        0.474617
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
O       -0.406453     -0.4417       -0.189609
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253
H        0.331935      0.3574        0.305253

Could anybody help me?

Also, I will be thankfull if somebody point me out where could I find
definition of "ZDO charges" and "Mulliken atomic charges"

Best regards,
 Mike                          mailto:mike ^at^ mnc.md
                                                                     .
                                                                     :
                                                                     |
>.        -     -   -  - -- --- ----------------======================+

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