Package: ghemical
Version: 2.10-1
Severity: minor


If the quantum chemical setup is called the first time (Compute --> 
Setup --> all QM), the Spin Multiplicity is set to 1, which is correct. 
If the setup is called a second time, e.g. after geometry optimization, the
Spin Multiplicity has changed to three question marks.


-- System Information:
Debian Release: lenny/sid
  APT prefers testing
  APT policy: (990, 'testing'), (500, 'stable')
Architecture: i386 (i686)

Kernel: Linux 2.6.22-2-686 (SMP w/2 CPU cores)
Locale: LANG=C, LC_CTYPE=en_US (charmap=ISO-8859-1)
Shell: /bin/sh linked to /bin/bash

Versions of packages ghemical depends on:
ii  atlas3-base [liblapack 3.6.0-20.6        Automatically Tuned Linear Algebra
ii  freeglut3              2.4.0-5.2         OpenGL Utility Toolkit
ii  lapack3 [liblapack.so. 3.0.20000531a-6.1 library of linear algebra routines
ii  libatk1.0-0            1.20.0-1          The ATK accessibility toolkit
ii  libc6                  2.6.1-1+b1        GNU C Library: Shared libraries
ii  libcairo2              1.4.10-1          The Cairo 2D vector graphics libra
ii  libfontconfig1         2.4.2-1.2         generic font configuration library
ii  libfreetype6           2.3.5-1+b1        FreeType 2 font engine, shared lib
ii  libg2c0                1:3.4.6-6         Runtime library for GNU Fortran 77
ii  libgcc1                1:4.2.1-4         GCC support library
ii  libghemical0c2a        2.10-1            Molecular Modelling Library
ii  libgl1-mesa-glx [libgl 7.0.1-2           A free implementation of the OpenG
ii  libglade2-0            1:2.6.2-1         library to load .glade files at ru
ii  libglib2.0-0           2.14.1-5          The GLib library of C routines
ii  libglu1-mesa [libglu1] 7.0.1-2           The OpenGL utility library (GLU)
ii  libgtk2.0-0            2.10.13-1         The GTK+ graphical user interface 
ii  libgtkglext1           1.0.6-2.1+b1      OpenGL Extension to GTK (shared li
ii  libice6                2:1.0.4-1         X11 Inter-Client Exchange library
ii  libmopac7-0            1.11-5            Semi-empirical Quantum Chemistry L
ii  libopenbabel1          2.0.2-1           Convert and manipulate chemical da
ii  libpango1.0-0          1.18.2-1          Layout and rendering of internatio
ii  libpng12-0             1.2.15~beta5-3    PNG library - runtime
ii  libsc7                 2.3.1-1           The Scientific Computing Toolkit
ii  libsm6                 2:1.0.3-1+b1      X11 Session Management library
ii  libstdc++6             4.2.1-4           The GNU Standard C++ Library v3
ii  libx11-6               2:1.0.3-7         X11 client-side library
ii  libxcursor1            1:1.1.9-1         X cursor management library
ii  libxext6               1:1.0.3-2         X11 miscellaneous extension librar
ii  libxfixes3             1:4.0.3-2         X11 miscellaneous 'fixes' extensio
ii  libxi6                 2:1.1.3-1         X11 Input extension library
ii  libxinerama1           1:1.0.2-1         X11 Xinerama extension library
ii  libxml2                2.6.30.dfsg-2     GNOME XML library
ii  libxmu6                1:1.0.3-1         X11 miscellaneous utility library
ii  libxrandr2             2:1.2.2-1         X11 RandR extension library
ii  libxrender1            1:0.9.4-1         X Rendering Extension client libra
ii  libxt6                 1:1.0.5-3         X11 toolkit intrinsics library
ii  mpqc                   2.3.1-1           The Massively Parallel Quantum Che
ii  refblas3 [libblas.so.3 1.2-8             Basic Linear Algebra Subroutines 3
ii  zlib1g                 1:1.2.3.3.dfsg-6  compression library - runtime

ghemical recommends no packages.

-- no debconf information



