[molpro-user] DDR procedure

[Peterson, Kirk]

Hi,

the bond length in your geometry block doesn't have a index even though it refers to an array (well, initially you set it to 2.5 and then this is immediately replaced by your array of R values).  So presumably it defaults to r(1) at every point in your do loop.  Surely you can see this by simply looking at your output file.  Try putting a new geometry block inside your do loop with the variable r indexed by i.

regards,

-Kirk


On Jun 14, 2013, at 7:17 AM, diwaker kumar <diwakerphysics at gmail.com<mailto:diwakerphysics at gmail.com>> wrote:

Dear molpro users, i am using DDR procedure for calculating diabatication for LICL, but i am getting constant values at every value of R as given below

SETTING MIXCI(17)      =         0.00000106  DEGREE
 SETTING H11CI(17)      =      -466.86571465  AU
 SETTING H21CI(17)      =         0.00000000  AU
 SETTING H22CI(17)      =      -466.66141158  AU
 SETTING MIXTOT(17)     =         0.00000106  DEGREE
 SETTING H11(17)        =      -466.86571465  AU
 SETTING H21(17)        =         0.00000000  AU
 SETTING H22(17)        =      -466.66141158  AU

 Diabatic energies for Licl, obtained from CI-vectors

        R       E1            E2            H11CI         H22CI         H21CI          MIXCI
      2.50 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.55 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.60 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.65 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.70 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.75 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.80 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.85 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.90 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      2.95 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      3.05 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      3.10 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      3.15 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      3.20 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      3.25 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      3.30 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00
      3.35 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00

 my input file will look like as

***,licl Diabatization
memory,64,m

gprint,orbitals,civector

symmetry,x,planeyz
orient,noorient
geometry={
         li;
         cl,li,r}
r=2.50

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]

basis=avdz

reforb=2140.2
refci=6000.2
savci=6100.2
text,compute wavefunction at refrence geometry (C2v)
r1=r

{hf,
occ,8,2;
wf,20,1,0
orbital,2100.2}

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

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

Text,Displaced geometries

do i=1,#R
data,truncate,savci+1


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

{ci,NOCHECK;
occ,9,2;
closed,5,1;
option,maxiti=5000;
option,nstati=10;
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,1.1,2.1}

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)


{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 H2S, obtained from CI-vectors and orbital correction
format,'(f10.2,5f14.8,f12.2)'
sort,1
plot,file='Licld2.plot'
}

enddo

 i will be highly thankful if some one let me know where is the fault and how to get rid of it
 thanks in advance for your help

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

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