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Re^3: firefly ended abnormally in MCSCF run

Alex Granovsky
gran@classic.chem.msu.su


Hi,

there are several errors in your input file, the most important
is that you set NHGSS to 40000. This would allocate a square
array of double precision numbers of 40000 by 40000.
This would cause memory overflow and this is why Firefly complains.
Set NHGSS to be ca. 400 or left this variable intact.

Hope this helps.

Kind regards,
Alex Granovsky


On Sun Dec 16 '12 4:22pm, Mikhail wrote
---------------------------------------
>Hi,

>input file is attached, it was built on the base of Stuttgart ECP, the same result I obtained using Grenobl ECP with quite different parameters. VEC array was obtained in single configuration UHF calculation with the same MULT and atomic coordinates.

>Sincerely,
>Mikhail

>On Sat Dec 15 '12 1:45pm, Alex Granovsky wrote
>----------------------------------------------
>>Hi,

>>Dear Mikhail,

>>could you please send me the exact input file?

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Thu Dec 6 '12 3:32pm, Mikhail wrote
>>--------------------------------------
>>>Hi,

>>>at the beginning of MCSCF run (aldet) for U2 dimer I obtained a message that execution terminated abnormally without any notes WHY. Can anybody explain what can be the reason of this result. Output file is attached.

>>>Sincerely,
>>>ryz


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