[molpro-user] help

[Ashwani Kumar Tiwari]

Dear Molpro users:
I have been trying to generate ab-initio data using MRCI method for He-F2
triatomic system using MOLPRO package.I could run the program successfully
for few points but for other few points it shows following error:

"NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST TRESHOLD
TRIED:1.60

Eigenvalues of symmetry matrix"

ERROR EXIT

I wanted to ask if I should use keyword as given in manual
Pspace,select,npspac


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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