[molpro-user] problem with MOLPRO

[Ashwani Kumar Tiwari]

Dear All:
I am trying to generate few ab initio points for He-F2 surface.
Following is the input file I am using:

 ***,he-f2
memory,50,m
geometry={angstrom; x;
q1;
f1,q1,r1;
f2,q1,r2,f1,180.0;
He,q1,5.0,f1,30.0,f2,180.0
}
f1f2=1.4
r1=f1f2/2
r2=f1f2/2
HF
---

and it shows the error

ERROR EXIT

 RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST

 EMERGENCY STOP

could anyone please suggest me what should I do?

thanking you in anticipation

yours sincerely
Ashwani



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Ashwani Kumar Tiwari, Research Scholar
C/o Prof. N. Sathyamurthy
Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208016, India
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