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Re: Firefly can not calculate PCM using semiempirical method

Alex Granovsky
gran@classic.chem.msu.su


Hello,

Indeed, Firefly can not perform PCM calculations for semi-empirical
runs.

The latest MOPAC2012/P7 is available free to academics. This would probably do what you want...


Google "MrMOPAC"

Kind regards,
Alex Granovsky



On Thu May 7 '15 2:58pm, atthar wrote
-------------------------------------
>Hello,

>I got error when I calculate PCM using semiempirical method (use PM3 as GBASIS). Here is the error of calculation :

>....

>*** ERROR *** PCM COMPUTATIONS ARE NOT POSSIBLE FOR
>      SCFTYP=GVB RUNS,
>      RHF GUGA/ALDET CI RUNS,
>      SEMI-EMPIRICAL RUNS, OR
>      ANALYTIC HESSIAN RUNS.
>....

>Is it true that Firefly can not calculate PCM using semiempirical method? Because I have read the manual and searched in search engine about PCM calculation using semiempirical method, but there are no detail explanation about it. Can you help me to fix this problem? thank you very much..

>best regards,
>atthar


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