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James Mao
xjamesmao@gmail.com

I have tried both formats:

FINAL_ENERGY_IS -743.9968151451

or

_FINAL_ENERGY_IS -743.9968151451

but none of them works. GAMESS manual said the format should be
"A16, F20.10". I don't know what is wrong.

For Morokuma analysis, one need the first energy calculated at
very beginning of scf calculations, as well as the last converged
scf "final energy". Since the "rdeng" only requires "final energy",
I guess the way it works is to skip the scf convergence calculations,
which are most time consuming, by directly taking the scf final energies
provided in $energ group. If I am correct, the program should begin
the scf calculations by calculating the first energy, then skip the
rest and just take the provided "final energy" as converged result.
However, in both formats I tried, the program still calculated everything.
The $energ input seems are completely ignored.

If I can find some time I will test it in GAMESS. I noticed GAMESS uses
$emoro instead of $energ.

Best,
James

On Tue Oct 9 '12 0:35am, Alex Granovsky wrote
---------------------------------------------
>Hi James,

>The code is rather stupid and very old.
>It reads in 16 symbols followed by the energy value in a loop.
>I'd say you cannot use spaces but I need to check this.
>Try the following:

>

 $energ
FINAL_ENERGY_IS -743.9968151451
FINAL_ENERGY_IS -1821.2021379833

>etc...
>
>
>I'll take a closer look at this tomorrow. Please keep us informed on your progress.

>Kind regards,
>Alex Granovsky
>
>
>On Fri Oct 5 '12 10:17pm, James Mao wrote
>-----------------------------------------
>>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