Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: Binding energy

Alex Granovsky
gran@classic.chem.msu.su


Dear Farid,

your OP and MES-OP energies are incorrect.
You missed the space before $contrl group so that dfttyp was not read in.
As a result, these two calculations are the plain RHF rather than DFT.

Kind regards,
Alex Granovsky


On Thu Sep 5 '13 10:38pm, taherkhani wrote
------------------------------------------
>>Hello all,
>
>
>I am tiring to calculate binding energy between two monomer OP, MES compounds after forming complex MES-OP. Apart from basis set super position error (BSSE), which is  in order 0.01 Hartree, I get unseal energy value  for binding energy. Binding energy value in one side is very big, 3.5606027641 Hartree, in other side the value of binding energy is positive. Usually order of  bonding energy for such a mentioned compounds is -0.02 to -0.05 Hartree. All output firefly  files and energy text analysis are attached as well. Any help will be appreciate regarding solving the binding energy.

>All the best,
>
>
>Farid    


[ Previous ] [ Next ] [ Index ]           Thu Sep 5 '13 11:55pm
[ Reply ] [ Edit ] [ Delete ]           This message read 986 times