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Re: PCM and the radius of the spheres

Alex Granovsky
gran@classic.chem.msu.su


Hi,

there is no internally stored vdW radius for gallium.
You need to provide it in the input file. See:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3932e93abbK2-7624-745-00.htm

Regards,
Alex Granovsky

On Wed Dec 22 '10 11:25pm, Alexandr wrote
-----------------------------------------
>Hi,
>I perform the PCM calculation of molecules with 39 atoms, including gallium atom (number 9). Listing too NESFP = 39:
>         INPUT FOR CAVITY DEFINITION
>          ---------------------------
>     ATOM         COORDINATES           RADIUS
>     1   -0.2924    0.6179   -0.1546    1.7000
>     2   -0.8113    1.9303   -0.1976    1.7000
>     [...]
>     8   -4.4102    1.2957   -0.0693    1.5000
>     9   -5.1142   -0.3877    0.1036    0.0000
>    10   -6.7551   -0.9977    0.3589    1.5000
>    11    1.1403    0.4498   -0.1149    1.7000
>     [...]
>    37    1.1570   -1.4122   -2.1022    1.2000
>    38    3.3668   -5.4974   -0.9960    1.5000
>    39    4.0002   -5.1629    1.0636    1.5000
> **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
>EXECUTION OF PC GAMESS TERMINATED ABNORMALLY AT 23:18:32 LT  21-DEC-2010

>Why the error message appears? Why is the sphere radius for the gallium is zero? What can I do to calculate PCM lasted?

>regards,
>Alexandr


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