Dalton forum

At the very begging of execution Dalton centers an input molecule at center of mass and rotates it so principal axes of inertia are along coordinate axes. Obviously, these transformed coordinates are very important since all the calculations are then done in this transformed coordinate system. I'm t...

Do you have /usr/bin/gcc and /usr/bin/g++? I see that you use /usr/bin/gfortran, so you could try and use these instead of /usr/lib/ccache/gcc and /usr/lib/ccache/g++. If I'm not mistaken, /usr/lib/ccache/gcc and /usr/lib/ccache/g++ are just symlinks to "ccache gcc" and "ccache g++" respectively, s...

crayio.c should be compiled with gcc (C compiler), not with g++ (C++ compiler), because it is C source file, not C++. In addition to -- The C compiler identification is GNU 4.7.2 -- The CXX compiler identification is GNU 4.7.2 CMake should also output the actual command for each and every compiler b...

If stdio.h is present, but compiler complains about implicit declaration of fflush, fprintf, etc., then your compiler setup is broken. First try to compile some simple C program like the following #include <stdio.h> int main(int argc, const char* argv[]) { printf("Hello, World!\n"); return 0; } If c...