Important constants and conversion factors

Input and output are in Hartree atomic units (a.u.), unless otherwise explicitly mentioned.

quantity 		 conversion factor 


time step 		 1 a.u. = 0.0241888428 fs 


coordinates 		 1 Bohr = 1 a$_0$ = 0.529177249 Å 


velocity 		 1 a.u. = 1 Bohr / 1 a.t.u. = 2188491.52 m/s 


energy 		 1 Ha = 27.21161 eV = 627.5095 kcal/mol = 2625.5 kJ/mol 


plane wave cutoff 		 1 Ry = 1/2 Ha = 13.6058 eV