physconst.h

/*
 * @BEGIN LICENSE
 *
 * Psi4: an open-source quantum chemistry software package
 *
 * Copyright (c) 2007-2016 The Psi4 Developers.
 *
 * The copyrights for code used from other parties are included in
 * the corresponding files.
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 * This program is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 2 of the License, or
 * (at your option) any later version.
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 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License along
 * with this program; if not, write to the Free Software Foundation, Inc.,
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 */

/*
** PHYSCONST.H : Includes physical constants
** D. Sherrill, April 1993
** Edward F. Valeev, March 1998
*/

/* revised 5/7/93 to agree w/ 1986 CODATA
 * recommended values J. Phys. Chem. Ref. Data 17, 1795 (1988)
 * all values revised
 *
 * revised 4/28/02 to agree with NIST online database
 * updated au2amu, hartree2J, hartree2wavenumbers
 *
 * revised 10/28/02 by TDC to include vacuum permittivity (_e0)
 * Avagadro's number (_na).
 * 
 * Added electron rest mass from NIST database 6/27/03.
 * -TDC
 */

#ifndef _psi_include_physconst_h_
#define _psi_include_physconst_h_

/*
 * Make sure that you comment any new additions to this, so they are inlined into the manual
 * as well as the phyconst.py python file.  Note the format of the existing comment markers.
 */
#define pc_pi    3.14159265358979323846264338327950288
#define pc_twopi 6.2831853071795862320E0
#define pc_h 6.62606896E-34                   /*- The Planck constant (Js) -*/
#define pc_c 2.99792458E8                     /*- Speed of light (ms$^{-1}$) -*/
#define pc_kb 1.3806504E-23                   /*- The Boltzmann constant (JK$^{-1}$) -*/
#define pc_R 8.314472                         /*- Universal gas constant (JK$^{-1}$mol$^{-1}$) -*/
#define pc_bohr2angstroms 0.52917720859       /*- Bohr to Angstroms conversion factor -*/
#define pc_bohr2m 0.52917720859E-10           /*- Bohr to meters conversion factor -*/
#define pc_bohr2cm 0.52917720859E-8           /*- Bohr to centimeters conversion factor -*/
#define pc_amu2g 1.660538782E-24              /*- Atomic mass units to grams conversion factor -*/
#define pc_amu2kg 1.660538782E-27             /*- Atomic mass units to kg conversion factor -*/
#define pc_au2amu 5.485799097E-4              /*- Atomic units (m$@@e$) to atomic mass units conversion factor -*/
#define pc_hartree2J 4.359744E-18             /*- Hartree to joule conversion factor -*/
#define pc_hartree2aJ 4.359744                /*- Hartree to attojoule (10$^{-18}$J) conversion factor -*/
#define pc_cal2J 4.184                        /*- Calorie to joule conversion factor -*/
#define pc_dipmom_au2si    8.47835281E-30     /*- Atomic units to SI units (Cm) conversion factor for dipoles -*/
#define pc_dipmom_au2debye 2.54174623         /*- Atomic units to Debye conversion factor for dipoles -*/
#define pc_dipmom_debye2si 3.335640952E-30    /*- Debye to SI units (Cm) conversion factor for dipoles -*/
#define pc_c_au 137.035999679                 /*- Speed of light in atomic units -*/
#define pc_hartree2ev 27.21138                /*- Hartree to eV conversion factor -*/
#define pc_hartree2wavenumbers 219474.6       /*- Hartree to cm$^{-1}$ conversion factor -*/
#define pc_hartree2kcalmol 627.5095           /*- Hartree to kcal mol$^{-1}$ conversion factor -*/
#define pc_hartree2kJmol 2625.500             /*- Hartree to kilojoule mol$^{-1}$ conversion factor -*/
#define pc_hartree2MHz 6.579684E9             /*- Hartree to MHz conversion factor -*/
#define pc_kcalmol2wavenumbers 349.7551       /*- kcal mol$^{-1}$ to cm$^{-1}$ conversion factor -*/
#define pc_e0 8.854187817E-12                 /*- Vacuum permittivity (Fm$^{-1}$)-*/
#define pc_na 6.02214179E23                   /*- Avagadro's number -*/
#define pc_me 9.10938215E-31                  /*- Electron rest mass (in kg)-*/

/* For Cray X1 compilers */
#ifndef M_PI
#define M_PI 3.14159265358979323846
#endif

#endif /* header guard */