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PCM and the radius of the spheres
Alexandr
planfactor@mail.ru
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-2010Why the error message appears? Why is the sphere radius for the gallium is zero? What can I do to calculate PCM lasted?
regards,
Alexandr
Wed Dec 22 '10 11:25pm
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