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

[george]

Dear diwaker
                     the reason might be contradictory space symmetry
coding used by you in wf and mixing keywords. in wf card space symmetry is
1 and mixing card it is set as 2. I hope this will solve your problem

With Regards
George


On Wed, May 29, 2013 at 6:12 PM, diwaker kumar <diwakerphysics at gmail.com>wrote:

> 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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