PC GAMESS/Firefly-related discussion club

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Alex Maiorov
hruk@list.ru

This i have read in the previous discussion about SA and SS MCSCF
>>>>The proper selection of active space is very important.
>>>>CAS (2,2) is natural for your problem. You can use larger spaces
>>>>but be careful to select proper orbitals!
>>>>And sure, you can use $guess norder=1 iorder(1)=... to reorder orbitals.

i cant understand how to find out which orbitals are proper or not!
How can i see what to reorder? What`s the metter with my results if i didnot select the proper
orbitals?

For example
I made calculations of Transition state of reaction O3+C2H4 in basis 6-311pg**:

1)by the means of ss cas(8,8) - name of file           d_c2h4o3_cas.inp
2)i calculated the caspt2 energy - name of file        d_c2h4o3_cas_pt2.inp

Don`t pay attention than files were made for GAMES US, i made this calculation
in pcgamess too, but i could not find them.

Thank you very much/

This message contains the 351 kb attachment [ ts_o3_1.zip ] calculations of Transition state of reaction O3+C2H4 in basis 6-311pg**

[ This message was edited on Wed Aug 19 '09 at 4:33pm by the author ]