On 12/15/2013 02:37 PM, Alex Granov wrote: > > But surprisingly all QHA examples work well and my case which is a very > simple case similar to the examples doesn't work. > Do I need to revise some Fortran codes that are responsible to recognize > equivalent atoms ? Many Thanks, Alex >
>From my modest experience with the QHA package it is not difficult to make it work. But forget about using the pre-built scripts: open them with a text editor and execute every step by hand. If you know a minimum about linux bash script, it takes one afternoon the first time. cheers -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
