[molpro-user] P-space problem

[Ashwani Kumar Tiwari]

Dear All:
Following is the my input file:


***,he-f2
memory,50,m
punch,a4.pun
geometry={angstrom;
he1;
f1,he1,1.8
f2,he1,r2(i),f1,90.0
}
distances2=[0.2,0.4,0.6,0.8,1.0,1.2,1.4,1.6,1.8,2.0,2.2,2.4,2.6,2.8,3.0,3.2,3.4,3.6,3.8,4.0]
i=0
do j=1,20
i=i+1
r2(i)=distances2(j)
HF
CASSCF
e1(i)=energy
MRCI
e2(i)=energy
enddo
table, r2,e1,e2

---

The error it shows:

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

 Eigenvalues of symmetry matrix

 ERROR EXIT



Thanking you in anticipation
with regards
Ashwani
**************************************
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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