[molpro-user] query

[diwaker kumar]

 Dear molpro users

 i want to calculate diabatic orbitals for N2 molecule and i supplied the
following input

**,N2 diabatic states
basis=VDZ
symmetry,x,planeyz
orient,noorient

geometry={N1;N2,N1,r}

gprint,orbitals,civector
text,reference calculation for C2V
r=2.2 bohr
{hf;occ,6,1;wf,14,1}

{multi;occ,8,2;
wf,14,2;state,2;
orbital,2140.2}
reforb=2140.2

text,calculations at displaced geometries

rd=[2.4,2.5,2.6]

do i=1,#rd

r=rd(i)

{multi;occ,8,2;
wf,14,2;state,2;
orbital,2141.2
diab,reforb}

reforb=2141.2
enddo

 the program ends with giving any error and computed the diabatic orbitals
i want to know that is there any error in the input ?
 thanks in advance

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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