[molpro-user] Re(2): Error: SPIN not possible

[Tatiana Korona]

Why don't you just write

charge,XXXX

somewhere at the beginning of your input.

T.

On Wed, 1 Feb 2012, "Piotr J. Bardziñski" wrote:

> Hello again,
>
> Unfortunately, changing the number of electrons to 178 per molecule is 
> leading to the error:
>
>
> Molecular orbital dump at record        2101.2
>
> ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN. 
> DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
>
> NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE= 
> 0.00000015
>    1      0.000D+00      0.000D+00       103.05753399  10359.235179 
> ********** ********** **********    0    733.8    743.6   diag
>    2      0.000D+00      0.215D-01      4950.57014346  11866.790631 
> 3153.43259 ********** **********    1    750.6   1494.2   diag
>    3      0.130D+01      0.532D-01       522.02135092  11393.648926 
> ********** ********** **********    2    737.2   2231.4   diag
>    4      0.135D+01      0.244D-01      1717.74791051   8799.430811 
> ********** ********** **********    3    727.7   2959.0   diag
>    5      0.968D+00      0.257D-01      1957.19619951  15842.669122 
> ********** ********** **********    4    856.9   3816.0   diag
> ?TOTAL ENERGY UNREASONABLE, ETOT =         0.19572D+04, ENEST = 
> -0.87056D+03
>
> GLOBAL ERROR fehler on processor   0
>
> Any suggestions how to overcome this problem (i.e., how to tell the program 
> that we got closed shell system with a charge of +1 per molecule)  will be 
> greatly appreciated.
>
> Best regards,
> Piotr
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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)