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Re: **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS

Siddheshwar Chopra
sidhusai@gmail.com


Dear Users,
I have found the answer from this forum itself. There was NO vDW radius data added for an atom in the input. So I had to manually add it, using the command mentioned below:

$pcmrad RVDW(Atomic number)=vDW-radius $end

The problem is solved now.

Kind Regards,


On Sat Feb 14 '15 7:20am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Users,
>I am getting an error while initiating PCM calculations ..The solvent used is C2H5OH.

> **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
>
>
>MORE INFORMATION::

> ** LOOKING UP INTERNALLY STORED DATA FOR SOLVENT=C2H5OH   **
> OPTICAL AND PHYSICAL CONSTANTS:
> EPS= 24.550; EPSINF=  1.847; RSOLV=  2.180 A; VMOL=  58.700 ML/MOL;
> TCE= .11030E-02 1/K; STEN= 21.890 DYN/CM;  DSTEN=  1.1460; CMF=  1.5430
>
>
>     -------------------------------------
>     INPUT FOR D-PCM SOLVATION CALCULATION
>     -------------------------------------
>     ICOMP =       2     IFIELD=       0     ICAV  =       0
>     IDISP =       0     IREP  =       0     IDP   =       0

>     SOLVNT=C2H5OH       EPS   = 24.5500     EPSINF=  1.8470
>     VMOL  = 58.7000     TCE   =  0.00110300 STEN  = 21.8900
>     DSTEN =  1.1460     CMF   =  1.5430     RSOLV =  2.1800

>     ICENT =       0     NESFP =      47
>     OMEGA = 40.0000     RET   =100.0000     FRO   =  0.7000

>     XCPCM =  0.0000     TABS  =298.0000     IPRINT=       0
>
>
>
>
>Please help me solve this issue.
>
>
>Kind Regards,


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