problem with single-point calculations
Aleksey Kuznetsov
kuznetsov at cc.usu.edu
Mon Nov 18 16:16:40 GMT 2002
Dear Molpro users,
I tried to perform single-point calculations for the Li3Al4- structure using
CCSD(T) method with 6-311+G(2df) basis set. The input was as follows:
***,Li3Al4-fork_CCSD
memory,40,m
gprint,basis,orbital
geomtyp=xyz
geometry={
7
This is 1-point CCSD(t)/6-311+G(2df) calc
al,0.068231,-1.644851,1.285612
al,0.068231,-1.644851,-1.285612
li,0.068231,0.917708,-2.423929
li,0.068231,0.917708,2.423929
li,1.925753,0.081944,0.0
al,-1.052665,0.427464,0.0
al,0.440308,2.419770,0.0
}
basis=6-311+G(2df)
rhf,56,1,0;
rccsd(t);
But the job stopped giving these lines in the output finally:
...Eigenvalues of metric
1 0.340E-04 0.730E-04 0.130E-03 0.175E-03 0.224E-03 0.326E-03
0.477E-03 0.498E-03
2 0.877E-04 0.166E-03 0.194E-03 0.213E-03 0.456E-03 0.707E-03
0.894E-03 0.165E-02
wrabsf: Error in writing to file T1100004883.TMP (unit 11), 8192 words at
word offset 268428288
ERROR EXIT
***************************************************************************
*******************************************************
wrabsf: Error in writing to file T1100004883.TMP (unit 11), 8192 words at
word offset 268428288
ERROR EXIT
RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
EMERGENCY STOP
How could this problem be solved? I'll greatly appreciate any advice.
I attached output file of this job to my message.
Thank you very much in advance.
Sincerely Yours,
Aleksey Kuznetsov.
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