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.
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