From owner-chemistry@ccl.net Mon Feb  6 04:00:00 2012
From: "rafapa|-|us.es" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL:G: G03 does not read pseudo
Message-Id: <-46247-120205035751-28067-lCr7hqhqnzmHOvDyivjsFA]|[server.ccl.net>
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Date: Sun, 05 Feb 2012 09:57:33 +0100
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Sent to CCL by: rafapa]|[us.es
Dear Silvina,
the basis set and pseudopotential should be input in the following 
format.

C O H 0
6-311++G(d,p)
****
Pt 0
mwb 60
****

Pt 0
mwb 60


Only one blank line after the basis and no asterix after the pseudo 
just another blank line.

Sincerely,

Dr. Rafael R. Pappalardo
Physical Chemistry Dept., Univ. de Sevilla (Spain)


On Sat, 4 Feb 2012 17:33:22 -0500, Silvina Bieza 
silvinabieza[*]gmail.com wrote:
> Sent to CCL by: "Silvina  Bieza" [silvinabieza^^gmail.com]
> Hello list,
>
> I am experiencing some problems with a G03 calculation. This is my 
> input:
>
> %chk=primero.chk
> #p b3lyp/genecp opt(maxcyc=100) scf(xqc,maxconventionalcyc=1000) freq
>
> Primero
>
> 0 1
>  Pt
>  Pt                 1    2.60928411
>  Pt                 1    2.60965373    2   63.48738392
>  Pt                 1    2.59752708    2   60.15835847    3  
> -69.19506150
>  H                  3            B1    1            A1    4           
> D1
>  C                  3            B2    1            A2    4           
> D2
>  O                  6            B3    3            A3    1           
> D3
>  H                  7            B4    6            A4    3           
> D4
>  H                  3            B5    1            A5    4           
> D5
>  H                  6            B6    3            A6    1           
> D6
>
>    B1             2.61248506
>    B2             1.76404071
>    B3             1.43000000
>    B4             0.96000000
>    B5             1.94502428
>    B6             1.07000000
>    A1            96.31367000
>    A2            98.08570784
>    A3           134.48029962
>    A4           158.58000000
>    A5           108.58589901
>    A6            69.84936514
>    D1           -20.04613476
>    D2            -2.52843005
>    D3           174.01972651
>    D4          -103.92385498
>    D5            29.78441690
>    D6          -163.49304823
>
> C O H 0
> 6-311++G(d,p)
> ****
> Pt 0
> mwb 60
> ****
>
>
>
> Pt 0
> mwb 60
> ****
>
>
> I believe that it is not reading the pseudopotential. When it reads
> the basis (from the output):
>
> General basis read from cards:  (5D, 7F)
>  Centers:   6  7  5  8  9 10
>  6-311++G(d,p)
>  ****
>  Centers:   1  2  3  4
>  mwb60
>  ****
>
> But then...
>
>  1         78
>                     2.680048 -1.455240  1.060615
>                                    No pseudopotential on this center.
>
>
> And. This the warning I get in the output:
>
> Warning!  Pt atom    1 has 78 valence electrons but only  36 basis 
> functions.
>  This is less than a minimal basis set!
>
> I think there is something wrong in the input. Can you help me?
> Thank you very much,
> Silvina
>
>
>
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