[molpro-user] no check error

[diwaker kumar]

 Dear molpro users , i am getting the following error while running a ddr
procedure.

? Error
 ? No convergence. This error exit can be avoided using the NOCHECK option
 ? The problem occurs in cipro

 even after using the orbital , nocheck option it is giving the same error
 my input is here

***,licl Diabatization
memory,64,m

gprint,orbitals,civector

symmetry,x,planeyz
orient,noorient
geometry={
         li;
         cl,li,r1}


basis=avdz

r1=2.5

r=[2.50,2.55,2.60,2.65,2.70,2.75,2.80,2.85,2.90,2.95,3.05,3.10,3.15,3.20,3.25,3.30,3.35]


reforb=2140.2
refci=6000.2
savci=6100.2

text,compute wavefunction at reference geometry (C2v)
r2=r1

{hf;occ,8,2;wf,20,1,0}

{multi;occ,9,2;closed,5,1;
wf,20,1;state,4;
natorb,reforb
noextra}

{ci;occ,9,2;closed,5,1;
orbital,nocheck
wf,20,1,0;state,4;
option,nstati=10;
orbital,reforb
save,refci}

Text,Displaced geometries

do i=1,#r
data,truncate,savci+1
r2=r(i)

{multi;occ,9,2;closed,5,1;
wf,20,1,0;state,4;
start,reforb
orbital,3140.2;
diab,reforb
noextra}

{ci;occ,9,2;closed,5,1;
orbital,nocheck
wf,20,1,0;state,4;
option,nstati=10;
orbital,diabatic
save,savci}

e1(i)=energy(1)
e2(i)=energy(2)
e3(i)=energy3(3)
e4(i)=energy(4)

{ci;trans,savci,savci
orbital,nocheck
dm,7000.2}
{ci;trans,savci,refci;
dm,7100.2}

{ddr
density,7000.2,7100.2
orbital,3140.2,2140.2
energy,e1(i),e2(i)
mixing,1.1,2.1,3.1,4.1}

mixci(i)=mixangci(1)
h11ci(i)=hdiaci(1)
h21ci(i)=hdiaci(2)
h22ci(i)=hdiaci(3)
h31ci(i)=hdiaci(4)
h32ci(i)=hdiaci(5)
h33ci(i)=hdiaci(6)
h41ci(i)=hdiaci(7)
h42ci(i)=hdiaci(8)
h43ci(i)=hdiaci(9)
h44ci(i)=hdiaci(10)



{table,r,e1,e2,h11ci,h22ci,h21ci,mixci
title,Diabatic energies for Licl, obtained from CI-vectors
format,'(f10.2,5f14.8,f12.2)'
sort,1
plot,file='Licld1.plot'
}

{table,r,e1,e2,h11,h22,h21,mixtot
title,Diabatic energies for Licl, obtained from CI-vectors and orbital
correction
format,'(f10.2,5f14.8,f12.2)'
sort,1
plot,file='Licld2.plot'
}

enddo


 can any body help me in getting rid of this...
 thanks in advance for your help and cooperation..

thanks
yours sincerely
Diwaker
Research Scholar
School of Basic sciences
Indian Institute of technology Mandi(H.P)
+919736660660
Email Id-:
diwakerphysics at gmail.com
diwakerphysics at yahoo.in
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