unit_conversion.h Source File

00001 /***************************************************************************
00002  * RCS INFORMATION:
00003  *
00004  *      $RCSfile: unit_conversion.h,v $
00005  *      $Author: akohlmey $       $Locker:  $             $State: Exp $
00006  *      $Revision: 1.3 $       $Date: 2009/06/26 01:13:39 $
00007  *
00008  ***************************************************************************/
00009 /******************************************************************
00010  * 
00011  * unit conversion factors.
00012  *  
00013  ******************************************************************/
00014 
00015 
00016 #ifndef UNIT_CONVERSION_H
00017 #define UNIT_CONVERSION_H
00018 
00019 /* 
00020  * units according to CODATA 2006 
00021  * Version 5.1, http://physics.nist.gov/constants
00022  */
00023 /* convert Bohr to Angstrom */
00024 #define BOHR_TO_ANGS 0.529177210859
00025 #define ANGS_TO_BOHR 1.88972612478289694072
00026 
00027 
00028 /* convert Hartree into kcal/mol */
00029 #define HARTREE_TO_KCAL 627.5094706142
00030 
00031 /* convert Hartree into eV */
00032 #define HARTREE_TO_EV    27.211383860484776
00033 
00034 #endif /* UNIT_CONVERSION */
00035