[molpro-user] Error on ORTHS
GUILHERME F DE SOUZA MIGUEL
ak_gfsm at eel.ufu.br
Thu Apr 19 15:03:30 BST 2007
hi everybody, i got these error message when running a molpro calculos:
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 NaN NaN
0.000000 0.000000 0.000000 0
?ERROR IN ORTHS: LINEAR DEPENDENCY DETECTED FOR VECTOR 2.1 OVERLAP= NaN
GA ERROR fehler on processor 0
1: interrupt(1)
WaitAll: No children or error in wait?
the strange thing s that these calculus have passed these part running on
other machine...
could it be a molpro local problem ?
thanks
--
Att.
Guilherme Fernandes de Souza Miguel
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