Posted by Roland Lindh on January 15, 2009 at 09:40:24:
In Reply to: Numerical gradient 2nd root error posted by Lukas Pasteka on January 02, 2009 at 00:57:24:
Hi,
here is a modified input which will work. I found no reason not to do a SA-CASSCF. More over, I put the default level shift of the CASSCF in action.
-roland
set MaxIter 5000 <<<
>>> Do While <<<
&SEWARD &END
Title
acetone
Symmetry
Y
Basis set
C.cc-pVTZ.....
C1 -0.133412 0.000000 -0.139380 Angstrom
C2 -0.065705 1.335636 -0.767584 Angstrom
End of basis
Basis set
O.cc-pVTZ.....
O 0.717438 0.000000 1.071681 Angstrom
End of basis
Basis set
H.cc-pVTZ.....
H1 -0.314267 2.110229 -0.048992 Angstrom
H2 0.924943 1.536138 -1.180695 Angstrom
H3 -0.806984 1.350482 -1.570902 Angstrom
End of basis
End of input
>>> IF ( ITER = 1 )
&SCF &END
Title
acetone
Occupied
10 6
Thresholds
1.0d-12 5.0d-10 1.0d-07 1.0d-07
ITERations
50
End of input
&RASSCF &END
LumOrb
Title
acetone
Inactive
8 5
Ras2
4 2
nActEl
6 0 0
Symmetry
1
Spin
3
CiRoot
2 2 1
End of Input
>COPY $Project.JobIph $Project.JobOld
>>> ENDIF
&RASSCF &END
Jobiph
CIREstart
Title
acetone
Inactive
8 5
Ras2
4 2
nActEl
6 0 0
Symmetry
1
Spin
3
CiRoot
2 2 1
End of Input
>COPY $Project.JobIph $Project.JobOld
&CASPT2 &END
MaxIter
50
Multistate
1 2
End of input
&SLAPAF &END
Iterations
70
End of input
>>> EndDo <<<