[molpro-user] ?REQUESTED TRDEN NOT FOUND IN RECORD

[diwaker kumar]

Dear molpro users,
 i am caluclating diabatization of some  molecule as given according to the
example mentioned in the manual and i am getting this error in the output
file..

 advance thanks and a lot of appreciation for the users whu help me in
getting out of this error.
 thanks in advance

 Construct non-adiabatic coupling elements by finite difference method

 Orbitals at R from                   3140.2 Type=DIABATIC (state
averaged)
 Orbitals at R+dR from                2140.2 Type=NATURAL (state
averaged)

 Delta R                          1.00000000


 ?REQUESTED TRDEN NOT FOUND IN RECORD    7000.2 FOR STATE=101  SYM= 22
NELEC=  20 TYPE(S)=TRANSITION

 THE RECORD CONTAINS THE FOLLOWING MRCI DATA:
 TRDEN/TRANSITION    SET= 1  STATE=101  SYMMETRY=11  MS2=  0  NELEC= 20
 TRDEN/TRANSITION    SET= 2  STATE=102  SYMMETRY=11  MS2=  0  NELEC= 20
 TRDEN/TRANSITION    SET= 3  STATE=201  SYMMETRY=11  MS2=  0  NELEC= 20
 TRDEN/TRANSITION    SET= 4  STATE=202  SYMMETRY=11  MS2=  0  NELEC= 20

 my input is as below

***,licl Diabatization
memory,3,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]

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,11,2;closed,5,1;
wf,20,1;state,2;
natorb,reforb
noextra}

{ci;occ,11,2;closed,5,1;
wf,20,1,0;state,2;
orbital,reforb
save,refci}

Text,Displaced geometries

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

{multi;occ,11,2;closed,5,1;
wf,20,1,0;state,2;
start,reforb
orbital,3140.2;
diab,reforb
noextra}

{ci;occ,11,2;closed,5,1;
wf,20,1,0;state,2;
orbital,diabatic
save,savci}

e1(i)=energy(1)
e2(i)=energy(2)

{ci;trans,savci,savci
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,1.2,2.2}

mixci(i)=mixangci(1)
h11ci(i)=hdiaci(1)
h21ci(i)=hdiaci(2)
h22ci(i)=hdiaci(3)

mixtot(i)=mixang(1)
h11(i)=hdia(1)
h21(i)=hdia(2)
h22(i)=hdia(3)


{table,r,e1,e2,h11ci,h22ci,h21ci,mixci
title,Diabatic energies for H2S, obtained from CI-vectors
format,'(f10.2,5f14.8,f12.2)'
sort,1}

{table,r,e1,e2,h11,h22,h21,mixtot
title,Diabatic energies for H2S, obtained from CI-vectors and orbital
correction
format,'(f10.2,5f14.8,f12.2)'
sort,1}

enddo


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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