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To: Mike Peleah <mike # - at - # mnc.md>
CC: chemistry {*at*} ccl.net
Subject: Re: CCL:Charges on atoms
References: <0527.000225 -A_T- mnc.md>
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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 -x- at -x- attglobal.net
        To:
            Mike Peleah <mike -8 at 8- 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
>                                                                      .
>                                                                      :
>                                                                      |
> >.        -     -   -  - -- --- ----------------======================+
>
> -= This is automatically added to each message by mailing script =-
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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
>                                                                      .
>                                                                      :
>                                                                      |
> >.        -     -   -  - -- --- ----------------======================+
>
> -= This is automatically added to each message by mailing script =-
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> Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: jkl # - at - # ccl.net

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Mike,
<p>I made a mistake earlier.... Corrected form for Mulliken..
<p>Subject:
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
Re: CCL:Charges on atoms
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Date:
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
Fri, 25 Feb 2000 09:24:06 +0000
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; From:
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
jmmckel \\at// attglobal.net
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; To:
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
Mike Peleah &lt;mike $#at#$ mnc.md>
<br>&nbsp;References:
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1
<br>&nbsp;
<br>&nbsp;
<br>&nbsp;
<p>Mike,
<p>I suspect that different types of charge are being calculated, as you
might be
<br>thinking.
<p>ZDO electron population = Sum over orbitals i on atom A = sum P(i,i)
<p>Mulliken&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
=&nbsp; Sum over <b><u>all</u></b>&nbsp; orbitals j to give the diagonal
of P' and then over all orbitals i on A&nbsp; [see next line]
<p>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
S(i,j)*[S(-0.5)PS(-0.5)](i,j)
<br>&nbsp;
<p>John McKelvey
<p>Mike Peleah wrote:
<p>> +======================---------------- --- -- -&nbsp; -&nbsp;&nbsp;
-&nbsp;&nbsp;&nbsp;&nbsp; -&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .
<br>> | Dear chemistry,
<br>> :
<br>> >.
<br>>
<br>> I&nbsp; calculated&nbsp; Co(H2O)6&nbsp; molecule&nbsp; using&nbsp;
INDO1/S&nbsp; method in ArgusLab
<br>> and ZINDO/S method in HyperChem.
<br>>
<br>> I&nbsp; noticed&nbsp; that&nbsp; in&nbsp; case&nbsp; of&nbsp; open-shell
(charge of complex +2) both
<br>> ArgusLab and HyperChem gave different charges on different O atoms.
In
<br>> case&nbsp; of&nbsp; closed-shell&nbsp; (charge&nbsp; of&nbsp; complex&nbsp;
+3)&nbsp; both&nbsp; ArgusLab&nbsp; and
<br>> HyperChem&nbsp; gave&nbsp; symmetrical&nbsp; charges&nbsp; on&nbsp;
O&nbsp; atoms.&nbsp; But&nbsp; in&nbsp; case of
<br>> HyperChem&nbsp; charge&nbsp; on&nbsp; Co&nbsp; atom&nbsp; is significally
lower than in case of
<br>> ArgusLab and ab initio calculations using PC GAMESS:
<br>>
<br>>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; GAMESS&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
ArgusLab&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; HyperChem
<br>>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; STO-6G&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
INDO1/s&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ZINDO/S
<br>> Co&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.455494&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.3606&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.474617
<br>> O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>> O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>> O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>> O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>> O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>> O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>> H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>>
<br>> Could anybody help me?
<br>>
<br>> Also, I will be thankfull if somebody point me out where could I
find
<br>> definition of "ZDO charges" and "Mulliken atomic charges"
<br>>
<br>> Best regards,
<br>>&nbsp; Mike&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
<A HREF="mailto:mike \\at// mnc.md">mailto:mike \\at// mnc.md</A>
<br>>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
.
<br>>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
:
<br>>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
|
<br>> >.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -&nbsp;&nbsp;&nbsp;&nbsp;
-&nbsp;&nbsp; -&nbsp; - -- --- ----------------======================+
<br>>
<br>> -= This is automatically added to each message by mailing script
=-
<br>> CHEMISTRY-: at :-ccl.net -- To Everybody&nbsp;&nbsp;&nbsp; |&nbsp;&nbsp;
CHEMISTRY-REQUEST -x- at -x- ccl.net -- To Admins
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<br>> Ftp: ftp.ccl.net&nbsp; |&nbsp; WWW: <A HREF="http://www.ccl.net/chemistry/">http://www.ccl.net/chemistry/</A>&nbsp;&nbsp;
| Jan: jkl(+ at +)ccl.net
<br>&nbsp;
<br>&nbsp;
<br>&nbsp;
<p>Mike Peleah wrote:
<blockquote TYPE=CITE>+======================---------------- --- -- -&nbsp;
-&nbsp;&nbsp; -&nbsp;&nbsp;&nbsp;&nbsp; -&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
.
<br>| Dear chemistry,
<br>:
<br>>.
<p>I&nbsp; calculated&nbsp; Co(H2O)6&nbsp; molecule&nbsp; using&nbsp; INDO1/S&nbsp;
method in ArgusLab
<br>and ZINDO/S method in HyperChem.
<p>I&nbsp; noticed&nbsp; that&nbsp; in&nbsp; case&nbsp; of&nbsp; open-shell
(charge of complex +2) both
<br>ArgusLab and HyperChem gave different charges on different O atoms.
In
<br>case&nbsp; of&nbsp; closed-shell&nbsp; (charge&nbsp; of&nbsp; complex&nbsp;
+3)&nbsp; both&nbsp; ArgusLab&nbsp; and
<br>HyperChem&nbsp; gave&nbsp; symmetrical&nbsp; charges&nbsp; on&nbsp;
O&nbsp; atoms.&nbsp; But&nbsp; in&nbsp; case of
<br>HyperChem&nbsp; charge&nbsp; on&nbsp; Co&nbsp; atom&nbsp; is significally
lower than in case of
<br>ArgusLab and ab initio calculations using PC GAMESS:
<p>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; GAMESS&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
ArgusLab&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; HyperChem
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; STO-6G&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
INDO1/s&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ZINDO/S
<br>Co&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.455494&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.3606&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.474617
<br>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.406453&nbsp;&nbsp;&nbsp;&nbsp;
-0.4417&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.189609
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<br>H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.331935&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.3574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.305253
<p>Could anybody help me?
<p>Also, I will be thankfull if somebody point me out where could I find
<br>definition of "ZDO charges" and "Mulliken atomic charges"
<p>Best regards,
<br>&nbsp;Mike&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
<a href="mailto:mike /at\mnc.md">mailto:mike /at\mnc.md</a>
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
.
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
:
<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
|
<br>>.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -&nbsp;&nbsp;&nbsp;&nbsp;
-&nbsp;&nbsp; -&nbsp; - -- --- ----------------======================+
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