Siddheshwar Chopra
sidhusai@gmail.com
$pcmrad RVDW(Atomic number)=vDW-radius $end
The problem is solved now.
Kind Regards,
On Sat Feb 14 '15 7:20am, Siddheshwar Chopra wrote
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>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,