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David G.
david.grifith@gmail.com

I have examined it before; it seems that they are relevant to atomic orbitals no molecular orbitals.


On Sun Mar 13 '11 1:55am, Amir Nasser Shamkhali wrote
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>Dear David
>In out file you can find it by searching this words:
>"  ENERGY COMPONENTS  "
>The last search is near the end of out file. Above this expression you see this expression:
>properties for the (your method) density
>Above this expression you see the coefficients for the last molecular orbital and you can see the number of this molecular orbital in top of its energy. If you use Notpad.exe in Windows this search can be done by "Edit" then "find" icons. But if your out file is too big, I strongly recommend that using PFE32.exe for fast openning the very larg text files and searching the mentioned key word is similar to Notpad.exe

>Best Regards
>
>
>On Sat Mar 12 '11 7:11pm, David G. wrote
>----------------------------------------
>>Dear All

>>How can we find the value of "NORB" in the output or punch files ?

>>Kind Regards
>>David Grifith
>>JCU

[ This message was edited on Sun Mar 13 '11 at 1:09pm by the author ]