Re: How to Use MECP

Posted by Roland Lindh on August 24, 2005 at 11:45:18:

In Reply to: Re: How to Use MECP posted by Roland Lindh on August 24, 2005 at 09:45:35:

Hi,
the input mentioned above does not exist in 6.0 and 6.2 (btw 6.0 should not be used at all for MECP calculations, use the free update to 6.2!). So here is the explicit example from 6.3.

*$Revision: 6.3 Patch(6.3): 182_mvtest1 312_436 612_sa_rasscf_grad 672_auto 804_auto $
!ln -s $WorkDir/$Project.Check.Input CHECK.INPUT
!ln -s $MOLCAS/Test/check/$Project.check CHECK
>>>> SET MAXITER 201 <<<<<<
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
!rm molcas.env
! export Project=State2
&Seward &End
*SEWARD INPUT
Title
HC=C-Cl

Symmetry
x y

Basis
H.STO-3G....
*H -1.08 0.0 0.0 Angstrom
H 0.0 0.0 -5.5935781282
End of Basis
Basis
C.STO-3G....
*C1 0.0 0.0 0.0 Angstrom
*C2 1.42 0.0 0.0 Angstrom
C1 0.0 0.0 -3.5784517555
C2 0.0 0.0 -1.3669240988
End of Basis
Basis
Cl.STO-3G....
*Cl 3.2 0.0 0.0 Angstrom
CL 0.0 0.0 1.8582782795
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
9 3 3 0
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
8 0 0
Inactive
9 1 1 0
RAS2
1 3 3 0
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 <<<<<<<<<<<<<<<<<<<<<<<<

!rm molcas.env
!export Project=State1
&RASSCF &End
Jobiph
CIRestart
*RASSCF INPUT Ground State
nActEl
8 0 0
Inactive
9 1 1 0
RAS2
1 3 3 0
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
Sala
2
End of Input

&Alaska &End
Show
CutOff
1.0D-7
End of Input

!rm molcas.env
>export Project=State2
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
&RASSCF &End
*RASSCF INPUT Excited State
nActEl
8 0 0
Inactive
9 1 1 0
RAS2
1 3 3 0
Symmetry
1
CIRoot
2 2 1
SPin
3
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
8 0 0
Inactive
9 1 1 0
RAS2
1 3 3 0
Symmetry
3
CIRoot
2 2 1
RlxRoot
2
SPin
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

&MCLR &End
Sala
2
End of Input
&Alaska &End
Show
CutOff
1.0D-7
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 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<

-roland

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Some error when calculate MECP stringbell 09:37:19 9/03/05 (0)

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Comments:
: Hi, : the input mentioned above does not exist in 6.0 and 6.2 (btw 6.0 should not be used at all for MECP calculations, use the free update to 6.2!). So here is the explicit example from 6.3. : *$Revision: 6.3 Patch(6.3): 182_mvtest1 312_436 612_sa_rasscf_grad 672_auto 804_auto $ : !ln -s $WorkDir/$Project.Check.Input CHECK.INPUT : !ln -s $MOLCAS/Test/check/$Project.check CHECK : >>>> SET MAXITER 201 <<<<<< : >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< : !rm molcas.env : ! export Project=State2 : &Seward &End : *SEWARD INPUT : Title : HC=C-Cl : Symmetry : x y : Basis : H.STO-3G.... : *H -1.08 0.0 0.0 Angstrom : H 0.0 0.0 -5.5935781282 : End of Basis : Basis : C.STO-3G.... : *C1 0.0 0.0 0.0 Angstrom : *C2 1.42 0.0 0.0 Angstrom : C1 0.0 0.0 -3.5784517555 : C2 0.0 0.0 -1.3669240988 : End of Basis : Basis : Cl.STO-3G.... : *Cl 3.2 0.0 0.0 Angstrom : CL 0.0 0.0 1.8582782795 : 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 : 9 3 3 0 : 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 : 8 0 0 : Inactive : 9 1 1 0 : RAS2 : 1 3 3 0 : 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 <<<<<<<<<<<<<<<<<<<<<<<< : !rm molcas.env : !export Project=State1 : &RASSCF &End : Jobiph : CIRestart : *RASSCF INPUT Ground State : nActEl : 8 0 0 : Inactive : 9 1 1 0 : RAS2 : 1 3 3 0 : 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 : Sala : 2 : End of Input : &Alaska &End : Show : CutOff : 1.0D-7 : End of Input : !rm molcas.env : >export Project=State2 : >>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< : &RASSCF &End : *RASSCF INPUT Excited State : nActEl : 8 0 0 : Inactive : 9 1 1 0 : RAS2 : 1 3 3 0 : Symmetry : 1 : CIRoot : 2 2 1 : SPin : 3 : 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 : 8 0 0 : Inactive : 9 1 1 0 : RAS2 : 1 3 3 0 : Symmetry : 3 : CIRoot : 2 2 1 : RlxRoot : 2 : SPin : 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 : : &MCLR &End : Sala : 2 : End of Input : &Alaska &End : Show : CutOff : 1.0D-7 : 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 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< : : -roland

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