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 -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]
