JOBIPH

Posted by Dongwen Zhang on October 21, 2012 at 14:10:06:

In user's manual of Molcas 7.2, I read this sentence: Notice that the JOBIPH files for one distance are used as input (JOBOLD) for the next distance.I tried to perform this method in my calculation of potential curves, but not succeed. The input files was modified according to the example of manual. one is:

>>> Do while
&SEWARD &END
Title
ocs- 1a1
Symmetry
XY Y
Rtrn
5 8.0
Basis set
O.ANO-L...5s4p3d2f.
O 0.0000000000 0.0000000000 -1.118266000 Angstrom
End of basis
Basis set
C.ANO-L...5s4p3d2f.
C 0.0000000000 0.0000000000 0.000000000 Angstrom
End of basis
Basis set
S.ANO-L...6s5p4d3f.
S 0.0000000000 0.0000000000 2.000000000 Angstrom
End of basis
END OF INPUT

>>> IF ( ITER = 1 ) <<<
&SCF &END
TITLE
ocs 2-1a1s
OCCUPIED
9 3 0 3
OccNumbers
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
2.0 2.0 2.0
END OF INPUT

&RASSCF &END
TITLE
ocs
SYMMETRY
1
SPIN
1
NACTEL
14 0 0
INACTIVE
5 1 0 1
RAS2
6 3 0 3
Cleanup
1
2 14 17
46 1 2 3 4 5 6 7 8 9 10 11 12 16 17 20 21 22 23 24 25 26 27 28 29 30 31 35 36 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 58 59 60
17 13 14 15 18 19 32 33 34 37 38 54 55 56 57 61 62 63
0
0
0
Supsym
1
2 14 17
0
0
0
LEVSHFT
1.0
Ciroot
3 3 1
RLXRoot
1
ITER
200,50
LumOrb
END OF INPUT
>>COPY $Project.JobIph $Project.JobOld
>>> ENDIF <<<

&RASSCF &END
JOBIPH
CIRESTART
TITLE
ocs
SYMMETRY
1
SPIN
1
NACTEL
14 0 0
INACTIVE
5 1 0 1
RAS2
6 3 0 3
LEVSHFT
1.0
Ciroot
3 3 1
RLXRoot
1
ITER
200,50
END OF INPUT
>>COPY $Project.JobIph $Project.JobOld
>>COPY $Project.JobIph c2v-1a1-pt2-3.0.JobOld

&CASPT2 &END
MULTistate
3 1 2 3
MAXITER
20
FROZEN
0 0 0 0
End of Input

&ALASKA &END
End of Input

&SLAPAF &END
internal coordinates
b1 = Bond S C
b2 = Bond O C
Vary
b2
Fix
b1
End of Internal
Iterations
500
MAXSTEP
0.3
End of Input

>>> EndDo

and

&SCF &END
TITLE
ocs 2-1a1s
OCCUPIED
9 3 0 3
OccNumbers
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
2.0 2.0 2.0
END OF INPUT

&CASPT2 &END
MULTistate
3 1 2 3
MAXITER
20
FROZEN
0 0 0 0
End of Input

&ALASKA &END
End of Input

&SLAPAF &END
internal coordinates
b1 = Bond S C
b2 = Bond O C
Vary
b2
Fix
b1
End of Internal
Iterations
500
MAXSTEP
0.3
End of Input

>>> EndDo

for the next point. But the result show that the output of the next point will converge to the geometry of the first point.Could you please help me correct these input file?

Follow Ups:

Re: JOBIPH Roland Lindh 17:36:06 10/29/12 (0)
Re: JOBIPH Roland Lindh 16:27:13 10/29/12 (0)

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Comments:
: In user's manual of Molcas 7.2, I read this sentence: Notice that the JOBIPH files for one distance are used as input (JOBOLD) for the next distance.I tried to perform this method in my calculation of potential curves, but not succeed. The input files was modified according to the example of manual. one is: : >>> Do while : &SEWARD &END : Title : ocs- 1a1 : Symmetry : XY Y : Rtrn : 5 8.0 : Basis set : O.ANO-L...5s4p3d2f. : O 0.0000000000 0.0000000000 -1.118266000 Angstrom : End of basis : Basis set : C.ANO-L...5s4p3d2f. : C 0.0000000000 0.0000000000 0.000000000 Angstrom : End of basis : Basis set : S.ANO-L...6s5p4d3f. : S 0.0000000000 0.0000000000 2.000000000 Angstrom : End of basis : END OF INPUT : >>> IF ( ITER = 1 ) <<< : &SCF &END : TITLE : ocs 2-1a1s : OCCUPIED : 9 3 0 3 : OccNumbers : 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 : 2.0 2.0 2.0 : 2.0 2.0 2.0 : END OF INPUT : &RASSCF &END : TITLE : ocs : SYMMETRY : 1 : SPIN : 1 : NACTEL : 14 0 0 : INACTIVE : 5 1 0 1 : RAS2 : 6 3 0 3 : Cleanup : 1 : 2 14 17 : 46 1 2 3 4 5 6 7 8 9 10 11 12 16 17 20 21 22 23 24 25 26 27 28 29 30 31 35 36 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 58 59 60 : 17 13 14 15 18 19 32 33 34 37 38 54 55 56 57 61 62 63 : 0 : 0 : 0 : Supsym : 1 : 2 14 17 : 0 : 0 : 0 : LEVSHFT : 1.0 : Ciroot : 3 3 1 : RLXRoot : 1 : ITER : 200,50 : LumOrb : END OF INPUT : >>COPY $Project.JobIph $Project.JobOld : >>> ENDIF <<< : &RASSCF &END : JOBIPH : CIRESTART : TITLE : ocs : SYMMETRY : 1 : SPIN : 1 : NACTEL : 14 0 0 : INACTIVE : 5 1 0 1 : RAS2 : 6 3 0 3 : LEVSHFT : 1.0 : Ciroot : 3 3 1 : RLXRoot : 1 : ITER : 200,50 : END OF INPUT : >>COPY $Project.JobIph $Project.JobOld : >>COPY $Project.JobIph c2v-1a1-pt2-3.0.JobOld : &CASPT2 &END : MULTistate : 3 1 2 3 : MAXITER : 20 : FROZEN : 0 0 0 0 : End of Input : &ALASKA &END : End of Input : &SLAPAF &END : internal coordinates : b1 = Bond S C : b2 = Bond O C : Vary : b2 : Fix : b1 : End of Internal : Iterations : 500 : MAXSTEP : 0.3 : End of Input : >>> EndDo : and : : >>> Do while : &SEWARD &END : Title : ocs- 1a1 : Symmetry : XY Y : Rtrn : 5 8.0 : Basis set : O.ANO-L...5s4p3d2f. : O 0.0000000000 0.0000000000 -1.118266000 Angstrom : End of basis : Basis set : C.ANO-L...5s4p3d2f. : C 0.0000000000 0.0000000000 0.000000000 Angstrom : End of basis : Basis set : S.ANO-L...6s5p4d3f. : S 0.0000000000 0.0000000000 3.000000000 Angstrom : End of basis : END OF INPUT : &SCF &END : TITLE : ocs 2-1a1s : OCCUPIED : 9 3 0 3 : OccNumbers : 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 : 2.0 2.0 2.0 : 2.0 2.0 2.0 : END OF INPUT : &RASSCF &END : JOBIPH : CIRESTART : TITLE : ocs : SYMMETRY : 1 : SPIN : 1 : NACTEL : 14 0 0 : INACTIVE : 5 1 0 1 : RAS2 : 6 3 0 3 : LEVSHFT : 1.0 : Ciroot : 3 3 1 : RLXRoot : 1 : ITER : 200,50 : END OF INPUT : >>COPY $Project.JobIph $Project.JobOld : >>COPY $Project.JobIph c2v-1a1-pt2-7.0.JobOld : &CASPT2 &END : MULTistate : 3 1 2 3 : MAXITER : 20 : FROZEN : 0 0 0 0 : End of Input : &ALASKA &END : End of Input : &SLAPAF &END : internal coordinates : b1 = Bond S C : b2 = Bond O C : Vary : b2 : Fix : b1 : End of Internal : Iterations : 500 : MAXSTEP : 0.3 : End of Input : >>> EndDo : for the next point. But the result show that the output of the next point will converge to the geometry of the first point.Could you please help me correct these input file?

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