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dlb
dlb at nehus.ren.nic.in
Wed Sep 20 16:09:38 BST 2006
Dear molpro-user,
We are installing and configuring MOLPRO in Alpha
Digital machine and we are facing problem in running the program.
Here is an input format of our test calculation on h2o molecule
***, h2o.com
r=1.85,theta=104
geometry={o;h1,o,r;
h2,o,r,h1,theta}
basis=vtz
hf
---
Please check if this is correct format . Is there any specific input
filename and in which directory it should reside ?
But we see that in some inputs the keyword FILE 1 or FILE 2 is given
so we want to make sure what should be the correct format for the
input.
We look forward to your kind help and early reply,
email dlb at nehus.ren.nic.in
Deborah
c/o Dr R.H.Duncan
Chemistry Department
North Eastern Hill University,
Shillong, Meghalaya, India.
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