[molpro-user] Convergence Problems
dimcavalcanti at hotmail.com
Fri Jan 29 16:59:38 GMT 2010
Thanks for the help everyone, Ornellas, yes, my occ
line was wrong and i changed it, and disabled the "symmetry=nosym" as
Grant says. The Yang trick of maxit shows me that the dipole moment in
Z-axis grows like crazy, and it seems that it won't decrease, so, i
took the Lee guess about basis set in other elements, changed the
STO-3G for the cc-pVDZ and in the 6th cycle in the SCF the dipole
moment decreased to 0.3+-, and in the optimization of geometry the
gradient no more shitf to 15, it stayed under 1, so i think that the
calculation i'll run now won't face many problems. And thanks for the
help with the charge directive, Kirk, but, if i specify the charge do i
need to specify the occ? - in case of one irreps.
And about the
other ECP's that are not implemented? the 79,80 and 81MWB? i'll try
changing the basis of other atoms, maybe the bad choice of basis set
makes the program crash.
Thanks for the everyone help again and a Good weekend for everyone.
Sabia que você tem 25Gb de armazenamento grátis na web? Conheça o Skydrive agora.
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