Posted by Maciek Kolaski on January 30, 2007 at 09:04:50:
Dear MOLCAS users,
I started to use MOLCAS just one week ago, so I am
really not familiar with this package. I try to perform some test calculations for benzene dimer using CASPT2 approach. My input file is as follows:
*=====================================================
* Benzene dimer CAS(12,12) aug-cc-pVDZ
*=====================================================
&SEWARD &END
Title
Benzene dimer
*-----------------------------------------------------
Symmetry
XY Z X
Basis set
C.aug-cc-pVDZ....
C1 1.391500 0.000000 2.000000 /Angstrom
C2 0.695750 1.205074 2.000000 /Angstrom
End of basis
*-----------------------------------------------------
Basis set
H.aug-cc-pVDZ....
H1 2.471500 0.000000 2.000000 /Angstrom
H2 1.235750 2.140382 2.000000 /Angstrom
End of basis
*-----------------------------------------------------
End of input
&SCF &END
Title
Benzene dimer CAS(12,12) aug-cc-pVDZ
*-----------------------------------------------------
IVO
*-----------------------------------------------------
End of input
&RASSCF &END
Title
benzene dimer CAS(12,12)
Inactive
6 4 6 4 3 5 3 5
Ras2
2 1 2 1 1 2 1 2
Nactel
12 0 0
Symmetry
1
Lumo
End of input
&CASPT2 &END
IPEA
0.5
Maxiter
50
End of input
I performed some pilot calculations for a1g, b2u and b1g symmetries. For b1g state CASPT2 energy is higher (-462.664896) than b2u (-462.863752). It is not consistent with the results published by Amicangelo and Roos. What is wrong?
Any help will be greatly appreciated.
Regards,
Maciek Kolaski