Posted by Roland Lindh on September 24, 2005 at 10:43:30:
In Reply to: some error in the calculation of MECP posted by stringbell on September 12, 2005 at 03:41:50:
Hi,
find the input below which will fix your problem. If you have any further problems contact me, please.
-roland
>>>>> SET MAXITER 200 <<<<
>>>>> DO WHILE <<<<
!rm molcas.env
! export Project=State2
&Seward &End
*SEWARD INPUT
Title
HC=C-Cl
symmetry
Z
Rtrn
5 8.0
Basis set
N.cc-pvdz....
N -0.026942 0.850667 0.000000 Angstrom
End of basis
Basis set
C.cc-pvdz....
C -0.026942 -0.607943 0.000000 Angstrom
End of basis
Basis set
H.cc-pvdz....
H1 1.013124 -0.100668 0.000000 Angstrom
H2 -0.331437 -1.103173 0.946688 Angstrom
End of basis
End of Input
!cp $Project.RunFile State1.RunFile
>>>>> IF ( ITER = 1 ) <<<<
!ln -s $Project.OrdInt State1.OrdInt
!ln -s $Project.OneInt State1.OneInt
&SCF &End
*SCF INPUT
Occupation
7 1
End of Input
!ln -s $Project.ScfOrb State1.ScfOrb
>>>> ENDIF <<<
!rm molcas.env
! export Project=State1
>>>>> IF ( ITER = 1 ) <<<<
&RASSCF &End
LumOrb
*RASSCF INPUT Ground State
nActEl
12 0 0
Inactive
2 0
RAS2
8 3
Symmetry
1
SPin
1
CIRoot
2 2 1
Iterations
200 200
Thrsh
1.0D-10 1.0D-3 1.0D-5
LevShift
1.0
End of Input
!cp $Project.JobIph $Project.JobOld
>>>>> ENDIF <<<<<
&RASSCF &End
Jobiph
CIRestart
*RASSCF INPUT Ground State
nActEl
12 0 0
Inactive
2 0
RAS2
8 3
Symmetry
1
SPin
1
CIRoot
2 2 1
RlxRoot
2
Iterations
200 200
Thrsh
1.0D-10 1.0D-3 1.0D-5
LevShift
1.0
End of Input
!cp $Project.JobIph $Project.JobOld
&MCLR &END
Sala
2
Threshold
1.0D-6
End of Input
&Alaska &End
Show
CutOff
1.0D-8
End of Input
!rm molcas.env
!export Project=State2
>>> IF ( ITER = 1 ) <<<<
&RASSCF &End
LumOrb
*RASSCF INPUT Excited State
nActEl
12 0 0
Inactive
2 0
RAS2
8 3
Symmetry
2
SPin
3
CIRoot
2 2 1
Iterations
200 200
Thrsh
1.0D-10 1.0D-3 1.0D-5
LevShift
1.0
End of Input
!cp $Project.JobIph $Project.JobOld
>>> ENDIF <<<
&RASSCF &End
Jobiph
CIRestart
*RASSCF INPUT Excited State
nActEl
12 0 0
Inactive
2 0
RAS2
8 3
Symmetry
2
Spin
3
CIRoot
2 2 1
RlxRoot
2
Iterations
200 200
Thrsh
1.0D-10 1.0D-3 1.0D-5
LevShift
1.0
End of Input
!cp $Project.JobIph $Project.JobOld
&MCLR &End
Sala
2
Threshold
1.0D-6
End of Input
&Alaska &End
Show
CutOff
1.0D-8
End of Input
>>>> IF ( ITER = 1 ) <<<<
!ln -s State1.RunFile RUNFILE2
>>>> ENDIF <<<
&Slapaf &End
Constraint
a = EDiff
value
a = 0.0
End of constraints
*Cartesian
Iterations
30
MaxStep
0.30
Window
5
End of Input
>>>>>> ENDDO <<<<<