Alex Granovsky
gran@classic.chem.msu.su
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