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Re^2: Morokuma calculations

James Mao
xjamesmao@gmail.com


Hi Alex,

Can you give me some hint how to restart a MOrokuma EDA? I turned on "rdeng=.t." and provided "$energ" group. However Firefly quit without giving any error code. Is there any other files such as scratch files needed for a recover run? Here is my related input:

$morokm iatm(1)=40 ichm(1)=1 bsse=1 rdeng=.t. $end
$energ
FINAL ENERGY IS     -743.9968151451
FINAL ENERGY IS    -1821.2021379833
FINAL ENERGY IS     -743.9976487840
FINAL ENERGY IS     -743.9970367222
FINAL ENERGY IS     -743.9968640580
FINAL ENERGY IS    -1821.2069915703
FINAL ENERGY IS    -1821.2040897740
FINAL ENERGY IS    -1821.2023613371
FINAL ENERGY IS    -2565.3106063779
FINAL ENERGY IS    -2565.3514332620
FINAL ENERGY IS    -2565.3538523354
$end

Thank you very much.
Best,
James

On Tue Oct 2 '12 11:13pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>FSF: error no. 0x00020070 means that you are running out of free
>disk space or quota. Note Morokuma decomposition runs can use lots
>of disk space as they cannot be run in direct mode.

>Kind regards,
>Alex Granovsky
>
>
>
>On Tue Oct 2 '12 1:30am, James Mao wrote
>----------------------------------------
>>Hi dear all,

>>I am trying to run a Morokuma EDA calculations on firefly 8 (RC26) but it failed. It finished monomer SCF calculations, E3+E4 SCF calculations, E6 SCF calculations, but stopped at E1+E2 SCF calculations. The error code is:

>> FSF: fatal error no. 0x00020070 in sub PWRIT2 on unit   8

>>The exact same input also failed in firefly 7, at the beginning of monomer SCF calculations, with same error code.

>>I have tried a different but similar molecule in a different computer, and ended up with the same error code. A simple molecule with same basis set (6-31+G**), or same molecule with simple basis set (4-31G) finished without any error. So what is wrong?

>>Thanks for any help.
>>Best,
>>James


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