Posted by Yong-Feng on November 23, 2009 at 02:56:20:
Dear molcas group:
I wanted to use the keyword ALTE to selecte some interesting orbitals into the active space in my calculation. But I found that the interesting orbitals were not included in the active space at the end of the calculation. Could you tell me how to overcome the problem?
Thank you very much!
The input file is
&GUESSORB &END
End of Input
&SCF &END
Title
The scf calculation
charge
-1
End of input
!cp $Project.ScfOrb $Project.InpOrb
&RASSCF &END
Title
the rasscf calculation
Spin
1
Symmetry
1
Nactel
16 0 0
Inactive
52
Ras2
13
Frozen
20
Iterations
200, 100
Ciroot
1 1
1
*THRS
*1.0e-08, 1.0e-04, 1.0e-04
Lumorb
End of input
!cp $Project.JobIph $Project.JobOld
!ln -s $Project.Job001 JOBIPH
&RASSCF &END
Title
the sa-rasscf calculation
JOBIPH
Spin
1
Symmetry
1
alter
5
1 70 77
1 69 75
1 67 73
1 84 82
1 85 83
Nactel
18 0 0
Inactive
51
Ras2
12
Frozen
20
Iterations
200, 100
Ciroot
4 4 1
*THRS
*1.0e-08, 1.0e-04, 1.0e-04
End of input
!ln -s $Project.JobMix001 JOBMIX
&CASPT2 &END
Title
the ms-caspt2 calculaton
MULTISTATE
4 1 2 3 4
IMAGINARY
0.2
IPEAshift
0.25
MAXITER
150
*THRESHOLDS
*1.0d-10, 1.0d-08
End of input
!ln -s $Project.JobMix001 JOB001
&RASSI &END
NROFJOBIPHS
1 4
1 2 3 4
EJOB
End of input