[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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