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Re^2: Geometry optimization of S1 state by MCSCF

Alex Maiorov
hruk@list.ru

>>>>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.

Hallo,
i cant understand how to find out which orbitals are proper or not!
How can i see what to reorder?

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_c2h4.zip ] cas(8,8) calculation of reaction o3+c2h4, the way of Demur

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