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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