/*************************************************************************** * RCS INFORMATION: * * $RCSfile: unit_conversion.h,v $ * $Author: akohlmey $ $Locker: $ $State: Exp $ * $Revision: 1.3 $ $Date: 2009/06/26 01:13:39 $ * ***************************************************************************/ /****************************************************************** * * unit conversion factors. * ******************************************************************/ #ifndef UNIT_CONVERSION_H #define UNIT_CONVERSION_H /* * units according to CODATA 2006 * Version 5.1, http://physics.nist.gov/constants */ /* convert Bohr to Angstrom */ #define BOHR_TO_ANGS 0.529177210859 #define ANGS_TO_BOHR 1.88972612478289694072 /* convert Hartree into kcal/mol */ #define HARTREE_TO_KCAL 627.5094706142 /* convert Hartree into eV */ #define HARTREE_TO_EV 27.211383860484776 #endif /* UNIT_CONVERSION */