def rotational_constants(geo, amu=True):
""" rotational constants (atomic units if amu=False)
"""
moms = moments_of_inertia(geo, amu=amu)
sol = (qcc.get('speed of light in vacuum') *
qcc.conversion_factor('meter / second', 'bohr hartree / h'))
cons = numpy.divide(1., moms) / 4. / numpy.pi / sol
cons = tuple(cons)
return cons
"""
Library of physical constants
"""
from qcelemental import constants as qcc
# Physical Constants
NAVO = 6.0221409e+23
RC = 1.98720425864083 # gas constant in cal/(mol.K)
RC_kcal = 1.98720425864083e-3 # gas constant in kcal/(mol.K)
RC2 = 82.0573660809596 # gas constant in cm^3.atm/(mol.K)
RC_cal = 1.98720425864083 # gas constant in cal/(mol.K)
RC_atm = 82.0573660809596 # gas constant in cm^3.atm/(mol.K)
SOL = (qcc.get('speed of light in vacuum') *
qcc.conversion_factor('meter / second', 'bohr hartree / h'))
# Energy Conversion factors
KCAL2CAL = qcc.conversion_factor('kcal/mol', 'cal/mol')
J2CAL = qcc.conversion_factor('J/mol', 'cal/mol')
KJ2CAL = qcc.conversion_factor('kJ/mol', 'cal/mol')
KJ2EH = qcc.conversion_factor('kJ/mol', 'hartree')
K2EH = qcc.conversion_factor('kelvin', 'hartree')
KEL2CAL = qcc.conversion_factor('kelvin', 'cal/mol')
WAVEN2KCAL = qcc.conversion_factor('wavenumber', 'kcal/mol')
KCAL2WAVEN = qcc.conversion_factor('kcal/mol', 'wavenumber')
EH2KCAL = qcc.conversion_factor('hartree', 'kcal/mol')
KCAL2EH = qcc.conversion_factor('kcal/mol', 'hartree')
KCAL2KJ = qcc.conversion_factor('kcal/mol', 'kJ/mol')
WAVEN2EH = qcc.conversion_factor('wavenumber', 'hartree')
EH2WAVEN = qcc.conversion_factor('hartree', 'wavenumber')
"""
Library of physical constants
"""
from qcelemental import constants as qcc
# Physical Constants
NAVO = 6.0221409e+23
RC = 1.98720425864083 # gas constant in cal/(mol.K)
RC_KCAL = 1.98720425864083e-3 # gas constant in kcal/(mol.K)
RC2 = 82.0573660809596 # gas constant in cm^3.atm/(mol.K)
RC_CAL = 1.98720425864083 # gas constant in cal/(mol.K)
RC_ATM = 82.0573660809596 # gas constant in cm^3.atm/(mol.K)
SOL = (qcc.get('speed of light in vacuum') *
qcc.conversion_factor('meter / second', 'bohr hartree / h'))
SOLMS = qcc.get('speed of light in vacuum')
KB = qcc.get('kb') # The Boltzmann constant (JK$^{-1}$)
H = qcc.get('h') # The Planck constant (Js)
HBAR = qcc.get('hbar') # The Planck constant (Js) over 2pi
# Energy Conversion factors
KCAL2CAL = qcc.conversion_factor('kcal/mol', 'cal/mol')
J2CAL = qcc.conversion_factor('J/mol', 'cal/mol')
KJ2CAL = qcc.conversion_factor('kJ/mol', 'cal/mol')
KJ2KCAL = qcc.conversion_factor('kJ/mol', 'kcal/mol')
KJ2EH = qcc.conversion_factor('kJ/mol', 'hartree')
EH2KJ = qcc.conversion_factor('hartree', 'kJ/mol')
K2EH = qcc.conversion_factor('kelvin', 'hartree')
KEL2CAL = qcc.conversion_factor('kelvin', 'cal/mol')
WAVEN2KCAL = qcc.conversion_factor('wavenumber', 'kcal/mol')