EXCITED STATE CASSCF/CASPT2

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Posted by anupriya kumar on February 20, 2008 at 11:14:24:

Why are the ground state energies different when I use CiRoot
1 1
1
and
CiRoot
2 2
1 2
1 1
My input is as follows,
For ground state calculation,
&SCF &END
Title
SCF data By Gabedit
IVO
End of input
&RASSCF &END
Title
SCF data By Gabedit
Inactive
2
Ras2
6
NActel
6 0 0
CiRoot
1 1
1
Lumo
End of input
&CASPT2 &END
Frozen
1
Multi
1 1
IPEA
0.25
Maxiter
100
End of input

output :
Reference Total Reference
energy (CASSCF) energy (CASPT2) weight
-76.13226216 -76.25888728 0.97134

And for first excited state,

&RASSCF &END
Title
SCF data By Gabedit
Inactive
2
Ras2
6
Spin
1
NActel
6 0 0
CiRoot
2 2
1 2
1 1
Rlxroot
2
LumOrb
End of input
&CASPT2 &END
Frozen
1
Multi
2 1 2
Shift
0.3
Maxiter
100
End of input
&RASSI &END
Nr of JobIph
1 2
1 2
End of Input

output :
Reference Total Reference
energy (CASSCF) energy (CASPT2) weight
-76.09173762 -76.25254407 0.96661
-75.82376835 -75.98262472 0.96422

Are the calculations correct? Please help.
Thankyou.
anupriya

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