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Re^7: Strange B3lYP geometry opt for EtSnCL3 with LANL2DZdp ecp and basis for Sn and Cl

Alex Granovsky
gran@classic.chem.msu.su


Dear olgerdovich,

this problem was fixed in Firefly version 8.2.0

Kind regards,
Alex Granovsky


On Sun Aug 14 '16 6:11pm, olgerdovich wrote
-------------------------------------------
>Please find input in attachment
>
>
>On Sun Aug 14 '16 12:28pm, Alex Granovsky wrote
>-----------------------------------------------
>>Hello,

>>could you please provide your exact input file?

>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>On Sun Aug 14 '16 3:28am, olgerdovich wrote
>>-------------------------------------------
>>>In this case I'd like to point out another feature which (I hope) is worth your attention.
>>>It appears that once ECP is used, there is no checking for consistensy in ICHARG and MULT variables for the calculated species and the type of wavefunction (RHF or UHF). That is, running (accidentelly) a run with SnCl6 dianion with scftyp=rhf, icharg=-1 and mult=1 I find no alarms and the run is stopped just by exhausting of allowed number of SCF-iterations (actually, it is not surprising that for radical species SCF does not converges with RHF). It appears to be a problem of the same sort as one discussed above.

>>>Thank you for your kind attention.


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