Quasi-RRHO Thermochemistry Analysis Module

pymatgen/analysis/quasirrho.py

@@ -25,14 +25,15 @@
 import scipy.constants as const
 
 from pymatgen.core.units import kb as kb_ev
+from pymatgen.util.due import Doi, due
 
 if TYPE_CHECKING:
     from pymatgen.core import Molecule
     from pymatgen.io.gaussian import GaussianOutput
     from pymatgen.io.qchem.outputs import QCOutput
 
 # Define useful constants
-kb = kb_ev * const.eV  # Pymatgen kb [J/k]
+kb = kb_ev * const.eV  # Pymatgen kb [J/K]
 c = const.speed_of_light * 100  # [cm/s]
 h = const.h  # Planck's constant [J.s]
 R = const.R / const.calorie  # Ideal gas constant [cal/mol/K]
@@ -83,7 +84,7 @@ class QuasiRRHO:
     Attributes:
         temp (float): Temperature [K]
         press (float): Pressure [Pa]
-        conc (float): Solvent concentration [M]
+        conc (float): Solvent concentration. Assumes 1M unless specified [M]
         v0 (float): Cutoff frequency for Quasi-RRHO method [1/cm]
         entropy_quasiRRHO (float): Quasi-RRHO entropy [Ha/K]
         entropy_ho (float): Total entropy calculated with a harmonic
@@ -177,6 +178,10 @@ def from_QCOutput(cls, output: QCOutput, **kwargs):
 
         return cls(mol=mol, frequencies=frequencies, energy=elec_e, mult=mult, **kwargs)
 
+    @due.dcite(
+        Doi("10.1002/chem.201200497"),
+        description="Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory",
+    )
     def _get_quasirrho_thermo(self, mol, mult, sigma_r, frequencies, elec_energy):
         """
         Calculate Quasi-RRHO thermochemistry