[molpro-user] sapt error reg

[Andreas Hesselmann]

Dear Uma,

it is difficult to anticipate what this error is.
Maybe a full output would help.

Wishes,
Andreas




Am Sun, 14 Apr 2013 09:37:34 +0530
schrieb Uma Devi <renumaphy at gmail.com>:

> dear all,
>  I am doing sapt calculation for simple dimers. i got some error like
> NAN in the energy ranges like below
> 
>  E1pol                -900.26589879          ( -0.90026590E+03)
> -564.9250      -2363.6481
>  E1exch               -259.09880207          ( -0.25909880E+03)
> -162.5868       -680.2639
>  E1exch(S2)           -246.01615011          ( -0.24601615E+03)
> -154.3773       -645.9154
>  E2ind(unc)          -5762.58747353          ( -0.57625875E+04)
>  -3616.0755     -15129.6734
>  E2ind                          NaN                           (  NaN)
>               NaN             NaN
>  E2ind-exch                     NaN                         ( NaN)
>            NaN             NaN
>  E2disp(unc)           271.84010983           (  0.27184011E+03)
>  170.5821        713.7162
>  E2disp                         NaN                              (NaN)
>                      NaN             NaN
>  E2disp-exch(unc)    -1477.38977150          ( -0.14773898E+04)
> -927.0754      -3878.8868
>  E2disp-exch                    NaN
> (  NaN) NaN             NaN
> 
>  E1tot               -1159.36470087          ( -0.11593647E+04)
> -727.5118      -3043.9120
>  E2tot                          NaN                            (NaN)
>           NaN             NaN
>  E1tot+E2tot                    NaN                            ( NaN)
>           NaN             NaN
> 
> please help me to correct the mistake
> 
> *UMADEVI PALANIVEL*
> RESEARCH SCHOLAR,
> MOLECULAR QUANTUM MECHANICS LABORATORY,
> DEPARTMENT OF PHYSICS,
> BHARATHIAR UNIVERSITY,
> COIMBATORE*.*
> **
> 
> *REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.*



-- 
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Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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