[molpro-user] variables in xyz input in Molpro

Sunil Kumar sunil.phys at gmail.com
Thu Oct 2 18:34:21 BST 2008

Dear Users,
I am using Molpro 2002.6 version installed on Suse 11 platform. I am unable
to run Molpro program with xyz input with variables in it. The program looks
like this:

*** CO2 PE curve

C,      0.0000000000,   0.0000000000,   0.0000000000
O,      0.0000000000,   0.0000000000,   rco1
O,      0.0000000000,   0.0000000000,   rco2

rco1 = -1.16
rco2 = 1.16

basis = vdz
do j=1,10
r(j) = rco2
ehf(j) = energy
rco2 = rco2+0.2
end do

table r,ehf
plot file='co2_hf.plot'
Title Results for CO2

Molpro assigns the matrix with all zeroes for co-ordinates of all atoms!
What is going wrong? Any kind of help is greatly appreciated.
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