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Hi,
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>regards,</div>
<div><br>
</div>
<div>-Kirk</div>
<div><br>
</div>
<div><br>
<div>
<div>On Jun 14, 2013, at 7:17 AM, diwaker kumar <<a href="mailto:diwakerphysics@gmail.com">diwakerphysics@gmail.com</a>> wrote:</div>
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<div>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<br>
<br>
SETTING MIXCI(17) = 0.00000106 DEGREE <br>
SETTING H11CI(17) = -466.86571465 AU <br>
SETTING H21CI(17) = 0.00000000 AU <br>
SETTING H22CI(17) = -466.66141158 AU <br>
SETTING MIXTOT(17) = 0.00000106 DEGREE <br>
SETTING H11(17) = -466.86571465 AU <br>
SETTING H21(17) = 0.00000000 AU <br>
SETTING H22(17) = -466.66141158 AU <br>
<br>
Diabatic energies for Licl, obtained from CI-vectors<br>
<br>
R E1 E2 H11CI H22CI H21CI MIXCI<br>
2.50 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.55 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.60 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.65 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.70 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.75 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.80 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.85 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.90 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
2.95 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
3.05 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
3.10 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
3.15 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
3.20 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
3.25 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
3.30 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
3.35 -466.86571465 -466.66141158 -466.86571465 -466.66141158 0.00000000 0.00<br>
<br>
</div>
my input file will look like as<br>
<br>
***,licl Diabatization<br>
memory,64,m<br>
<br>
gprint,orbitals,civector<br>
<br>
symmetry,x,planeyz<br>
orient,noorient <br>
geometry={<br>
li;<br>
cl,li,r}<br>
r=2.50<br>
<br>
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]
<br>
<br>
basis=avdz <br>
<br>
reforb=2140.2 <br>
refci=6000.2 <br>
savci=6100.2 <br>
text,compute wavefunction at refrence geometry (C2v) <br>
r1=r<br>
<br>
{hf,<br>
occ,8,2;<br>
wf,20,1,0<br>
orbital,2100.2}<br>
<br>
{multi,<br>
occ,9,2;closed,5,1;<br>
wf,20,1;state,2; <br>
natorb,reforb <br>
noextra} <br>
<br>
{ci,NOCHECK;<br>
occ,9,2;closed,5,1; <br>
wf,20,1,0;state,2;<br>
option,nstati=10; <br>
orbital,reforb <br>
save,refci} <br>
<br>
Text,Displaced geometries<br>
<br>
do i=1,#R <br>
data,truncate,savci+1 <br>
<br>
<br>
{multi;<br>
occ,9,2;<br>
closed,5,1;<br>
wf,20,1,0;state,2; <br>
start,reforb <br>
orbital,3140.2; <br>
diab,reforb <br>
noextra} <br>
<br>
{ci,NOCHECK;<br>
occ,9,2;<br>
closed,5,1;<br>
option,maxiti=5000;<br>
option,nstati=10; <br>
wf,20,1,0;state,2; <br>
orbital,diabatic <br>
save,savci} <br>
<br>
e1(i)=energy(1) <br>
e2(i)=energy(2)<br>
<br>
<br>
{ci;trans,savci,savci <br>
dm,7000.2} <br>
{ci;trans,savci,refci; <br>
dm,7100.2} <br>
<br>
{ddr<br>
density,7000.2,7100.2 <br>
orbital,3140.2,2140.2 <br>
energy,e1(i),e2(i) <br>
mixing,1.1,2.1} <br>
<br>
mixci(i)=mixangci(1) <br>
h11ci(i)=hdiaci(1) <br>
h21ci(i)=hdiaci(2)<br>
h22ci(i)=hdiaci(3)<br>
<br>
mixtot(i)=mixang(1) <br>
h11(i)=hdia(1) <br>
h21(i)=hdia(2)<br>
h22(i)=hdia(3)<br>
<br>
<br>
{table,r,e1,e2,h11ci,h22ci,h21ci,mixci<br>
title,Diabatic energies for Licl, obtained from CI-vectors<br>
format,'(f10.2,5f14.8,f12.2)'<br>
sort,1<br>
plot,file='Licld1.plot'<br>
}<br>
<br>
<br>
{table,r,e1,e2,h11,h22,h21,mixtot<br>
title,Diabatic energies for H2S, obtained from CI-vectors and orbital correction<br>
format,'(f10.2,5f14.8,f12.2)'<br>
sort,1<br>
plot,file='Licld2.plot'<br>
}<br>
<br>
enddo <br>
<br>
</div>
i will be highly thankful if some one let me know where is the fault and how to get rid of it<br>
</div>
thanks in advance for your help<br>
<br clear="all">
<div>
<div>thanks <br>
yours sincerely<br>
Diwaker<br>
Research Scholar<br>
School of Basic sciences<br>
Indian Institute of technology Mandi(H.P)<br>
+919736660660<br>
Email Id-:<br>
<a href="mailto:diwakerphysics@gmail.com" target="_blank">diwakerphysics@gmail.com</a><br>
<a href="mailto:diwakerphysics@yahoo.in" target="_blank">diwakerphysics@yahoo.in</a><br>
<br>
</div>
</div>
</div>
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