[AMBER] built-in scc-dftb method amber15

From: Hector A. Baldoni <hbaldoni.unsl.edu.ar>
Date: Mon, 29 Jun 2015 09:22:55 -0300 (ARGSL-ST)

Dear amber users,

I am trying to run QM/MM geometry minimizations in Amber15 at the built-in
scc-dftb method. The minimization run usefully if no halogen atoms are
included in the qmmm mask. However, when F, Cl or Br atoms are included in
the mask the minimization run in an infinity loop (not crashes nor idle),
without any error message. The Slater-Koster files mio-1-1 and halorg were
properly setup and read.
Could someone take a look at my files and help me understand what is


 Dr. Hector A. Baldoni
 Area de Quimica General e Inorganica
 Universidad Nacional de San Luis
 Chacabuco 917 (D5700BWS)
 San Luis - Argentina
 hbaldoni at unsl dot edu dot ar
 Tel.:+54-(0)266-4520300 ext. 6157

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Received on Mon Jun 29 2015 - 05:30:05 PDT
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