[molpro-user] NO CONVERGENCE OF CP-MCSCF

[Shireen Falah]

Dear Molpro users, 
I have a job that is not converning with the two following lines exist in the 
end of the output file: 


" ** WVFN ****  MAXIMUM NUMBER OF ITERATIONS REACHED
 SOLVING CP-MCSCF NACM: 2.1 - 1.1
 NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL ACTEST=  
0.29D-03"

Any help concerning how can I get my job to converge, would be highly 
appreciated (note: the input file is attached to the end of this email). 

Thanks in advance
Best regards
Sherin Alfalah

----------------------------------------------------------
the job input file is: 

***,retinal
memory,500,M
!file,1,/scratch/sherin/molpro/retinal-min-rhf-cas/min.int
file,2,/scratch/sherin/molpro/retinal-min-rhf-cas/min.wfu
gdirect
basis=VDZ
geomtyp=xyz
geometry={
32
minimum geometry (ground state)
C        2.766688322     -1.235768671      0.000000000
C        4.187260218     -1.651557202      0.000000000
C        5.200826592     -0.673517270      0.000000000
C        4.967401410      0.720097907      0.000000000
C        3.535043980      1.098211767      0.000000000
C        2.520257992      0.221134730      0.000000000
C        1.143515632      0.688151355      0.000000000
C        0.053585982     -0.077042865      0.000000000
C       -1.289163457      0.457736848      0.000000000
C       -2.391122850     -0.312550333      0.000000000
C       -3.729658939      0.229829380      0.000000000
C       -4.834935570     -0.538089734      0.000000000
C       -6.192569717     -0.041485182      0.000000000
C       -6.552175624      1.232815651      0.000000000
H       -7.604940140      1.538735493      0.000000000
H       -5.830905965      2.049440998      0.000000000
H       -4.742721678     -1.635896635      0.000000000
H       -3.806959847      1.328323383      0.000000000
H       -2.306290681     -1.406565437      0.000000000
H        0.141507876     -1.156639940      0.000000000
H        1.022537250      1.768003924      0.000000000
H        5.641713501     -0.686680059      0.847318440
H        5.641713501     -0.686680059     -0.847318440
H        4.334981887     -2.184639091     -0.746250510
H        4.334981887     -2.184639091      0.746250510
H        3.337337727      2.171684821      0.000000000
H        2.302753872     -1.656656768     -0.851080179
H        2.302753872     -1.656656768      0.851080179
H       -1.379449772      1.551507656      0.000000000
H       -6.969436913     -0.818080255      0.000000000
H        5.451835773      1.130416144     -0.898248819
H        5.451835773      1.130416144      0.898248819
}
!{hf;
!wf,charge=0,spin=0}
!optg,coord=bmat
!put, molden, retinal-min-rhf-cas.molden
!gprint,orbitals,civector
multi
!maxiter,100,100
rotate 46.1 58.1
rotate 47.1 59.1
rotate 48.1 60.1
rotate 49.1 61.1
rotate 50.1 62.1
rotate 51.1 63.1
rotate 52.1 64.1
rotate 53.1 65.1
rotate 54.1 66.1
rotate 55.1 67.1
rotate 56.1 71.1
rotate 57.1 72.1
occ,57;
closed,45;
wf,charge=0,spin=0;
state,2;
cpmcscf,nacm,1.1,2.1,accu=1.0d-7,record=5100.1;
cpmcscf,grad,1.1,spin=0,accu=1.0d-7,record=5101.1;
cpmcscf,grad,2.1,spin=0,accu=1.0d-7,record=5102.1;
natorb, Print,ci;
put, molden, retinal-min-rhf-cas3.molden


      
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