[molpro-user] Diabatization.

[Katarzyna PIECHOWSKA]

Dear molpro users,

recently I tried to generate diabatic states and energies for CASSCF            
wavefunctions, but I met some problem.

My input file which I used in calculations is attached at the end. It 
bases on the example from Molpro manual (chapter 32 - QUASI-DIABATIZATION). 

My question is, if in this case, each subsequent calculation uses the            
previous orbitals as reference or the reference is the same for all other       
calculations.

Any help would be greatly appreciated.

Katarzyna Piechowska

Here is my input:

 ***,RHF
     memory,50,m
  
  RCC=2.779
  R1=2.045
  A1=118.6
  R2=2.035
  A2=119.6
  D2=-159.5
  RCO=2.471
  A5=90.0
  D15=90.0
  R3=2.046
  A3=128.0
  D3=-130.37
  
   geometry={bohr;noorient
            C1
            C2,C1,RCC
            H1,C1,R1,C2,A1
            H2,C1,R2,C2,A2,H1,D2,0
            O,C2,RCO,C1,A5,H1,D15,0
            H3,C2,R3,C1,A3,O,D3,0}
  
   basis=VTZ
  
  
    reforb=2140.2
    refci=6000.2
    savci=6100.2
  
    int;
    rhf;wf,23,1,1;
    orbprint,0;
  
    multi;
    occ,14;closed,9;wf,23,1,1;
    state,3;
    natorb,reforb
    noextra
  
    ci;
    occ,14;closed,9;noexc;
    wf,23,1,1;state,3;
    orbital,reforb
    save,refci;
  
    dr=0.01
    rvec=[80.0,81.0,82.0,83.0,84.0,85.0,86.0,87.0,88.0,\
    89.0,89.5,89.6,89.7,89.8,89.9,90.0,90.1,90.2,90.3,90.4,90.5,\
    91.0,92.0,93.0,94.0,95.0,96.0,97.0,98.0,99.0,100.0] Deg
    do i=1,#rvec
    data,truncate,savci+1
    A5=80.0
    D15=rvec(i)
  
    multi;
    occ,14;closed,9;wf,23,1,1;
    state,3;
    start,reforb
    orbital,3140.2;
    diab,reforb
    noextra
  
    ci;
    occ,14;closed,9;noexc;
    wf,23,1,1;state,3;
    orbital,diabatic
    save,savci;
    e1(i)=energy(1)
    e2(i)=energy(2)
    e3(i)=energy(3)
  
    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,1.1,2.1
  
    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)
  
    enddo
    table,rvec,e1,e2,e3
    table,rvec,e1,e2,h11,h22,h21,mixci
    table,rvec,e1,e2,h11,h22,h21,mixtot
   ---