ccsd(t) C1 structre geometry optimization error

Aleksey Kuznetsov kuznetsov at cc.usu.edu
Thu Jan 30 03:43:54 GMT 2003


Dear Molpro users,

I'm trying to perform ccsd(t) geometry optimization and frequency
calculations for li3al4- structure with C1 symmetry. Input file looks like
this:

 ***,li3al4-Cs_butterfly,
 memory,80,m
 gprint,basis,orbital
 geomtyp=xyz
 geometry={nosym;
 7
 This Li3Al4-butterfly structure
 Al,0.3596668819,-0.427279092,1.2918672482
 Al,0.3855193239,-0.5221602827,-1.3691583215
 Al,-1.3326860078,-1.9691921155,0.0089143085
 Al,0.7524128566,1.850531256,-0.0455627355
 Li,-1.8588311025,0.9288599899,0.633823052
 Li,0.3117413463,1.9448898006,2.543549272
 Li,0.8324665195,1.7546845577,-2.6836344894
 }
 basis=6-311+G*
 rhf;
 ccsd(t);
 optg;
 freq,
 print,low,imag
 put,molden,li3al4-butterfly_ccsdt_optGF.molden


However, the jobs terminated and quit with this error message:


 Eigenvalues of metric

         1 0.574E-04 0.769E-04 0.159E-03 0.171E-03 0.242E-03 0.339E-03
0.409E-03 0.462E-03

wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
word offset 268431360

 ERROR EXIT


 ***************************************************************************
*******************************************************
wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
word offset 268431360

 ERROR EXIT

 RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST

 EMERGENCY STOP


Could anybody please help me with this calculation? I cannot understand
where error could be hidden.

Thank you very much in advance.

Sincerely,
Aleksey Kuznetsov. 




More information about the Molpro-user mailing list