Posted by Hyungjun Kim on November 26, 2014 at 12:03:09:
Dear Molcas users,
I have been performing CASPT2/ANO-RCC(large) calculation for Y and Zr atom.
CASPT2 energy is very close to the reported energy when the MO generated for Y(III) is employed.
(Calculated energy:-3382.91185632,
Reported energy :-3382.91185602)
For the Zr case, even though I have started with MO generated for closed shell, Zr(IV), CASPT2 energy is significantly deviated from the reported energy.
(Calculated energy:-3596.16431818
Reported energy :-3596.17083268)
I have attached my input for Zr atom.
Any comments are welcome.
**************INPUT****************
&GATEWAY
coord=zr.xyz
basis=zr.ano-rcc...10s9p8d5f4g
group=xy xz xyz
&SEWARD
R02O
END OF INPUT
&SCF &END
Occupied
6 1 1 1 0 3 3 3
OCCNumber
2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0
2.0
2.0 2.0 2.0
2.0 2.0 2.0
2.0 2.0 2.0
PROrbitals=2,100
END OF INPUT
&RASSCF &END
nActEl=4 0 0
Inactive=6 1 1 1 0 3 3 3
Spin=3
Symmetry=1
Ras2=3 1 1 1 0 1 1 1
CIRoot=1 1 1
LumOrb
Atom
END OF INPUT
&CASPT2 &END
Frozen=5 1 1 1 0 2 2 2
Multistate=1 1 1
IPEAshift=0.25
END OF INPUT