diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 4a06f0cc..45c1b982 100644 Binary files a/docs/_build/doctrees/environment.pickle and b/docs/_build/doctrees/environment.pickle differ diff --git a/docs/_build/doctrees/tcutility.results.doctree b/docs/_build/doctrees/tcutility.results.doctree index 53aeb916..90d175c1 100644 Binary files a/docs/_build/doctrees/tcutility.results.doctree and b/docs/_build/doctrees/tcutility.results.doctree differ diff --git a/docs/_build/html/_modules/tcutility/results/adf.html b/docs/_build/html/_modules/tcutility/results/adf.html index d269c59b..e34fb56a 100644 --- a/docs/_build/html/_modules/tcutility/results/adf.html +++ b/docs/_build/html/_modules/tcutility/results/adf.html @@ -255,9 +255,10 @@

Source code for tcutility.results.adf

-from tcutility.results import cache, Result
+from typing import List
+
 from tcutility import constants, ensure_list
-from typing import List
+from tcutility.results import Result, cache
 
 
 

@@ -341,6 +342,7 @@ 
Source code for tcutility.results.adf
             - **energy.dispersion (float)** – total dispersion energy (|kcal/mol|).
             - **energy.gibbs (float)** – Gibb's free energy (|kcal/mol|). Only populated if vibrational modes were calculated.
             - **energy.enthalpy (float)** – enthalpy (|kcal/mol|). Only populated if vibrational modes were calculated.
+            - **energy.nuclear_internal (float)** – nuclear internal energy (|kcal/mol|). Only populated if vibrational modes were calculated.
             - **vibrations.number_of_modes (int)** – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.
             - **vibrations.number_of_imaginary_modes (int)** – number of imaginary vibrational modes for this molecule.
             - **vibrations.frequencies (float)** – vibrational frequencies associated with the vibrational modes, sorted from low to high (|cm-1|).
@@ -386,6 +388,7 @@ 
Source code for tcutility.results.adf
     if ("Thermodynamics", "Gibbs free Energy") in reader_adf:
         ret.energy.gibbs = reader_adf.read("Thermodynamics", "Gibbs free Energy") * constants.HA2KCALMOL
         ret.energy.enthalpy = reader_adf.read("Thermodynamics", "Enthalpy") * constants.HA2KCALMOL
+        ret.energy.nuclear_internal = reader_adf.read("Thermodynamics", "Internal Energy total") * constants.HA2KCALMOL
 
     # vibrational information
     if ("Vibrations", "nNormalModes") in reader_adf:
diff --git a/docs/_build/html/searchindex.js b/docs/_build/html/searchindex.js
index e331dce8..3b260acb 100644
--- a/docs/_build/html/searchindex.js
+++ b/docs/_build/html/searchindex.js
@@ -1 +1 @@
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diff --git a/docs/_build/html/tcutility.results.html b/docs/_build/html/tcutility.results.html
index 7ea3b0db..d84f1ab8 100644
--- a/docs/_build/html/tcutility.results.html
+++ b/docs/_build/html/tcutility.results.html
@@ -575,6 +575,7 @@ 
tcutility.results package\(\text{kcal mol}^-1\)).

 
  • energy.gibbs (float) – Gibb’s free energy (\(\text{kcal mol}^-1\)). Only populated if vibrational modes were calculated.
    • 
 
  • energy.enthalpy (float) – enthalpy (\(\text{kcal mol}^-1\)). Only populated if vibrational modes were calculated.
    • 
+
  • energy.nuclear_internal (float) – nuclear internal energy (\(\text{kcal mol}^-1\)). Only populated if vibrational modes were calculated.
    • 
 
  • vibrations.number_of_modes (int) – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.
    • 
 
  • vibrations.number_of_imaginary_modes (int) – number of imaginary vibrational modes for this molecule.
    • 
 
  • vibrations.frequencies (float) – vibrational frequencies associated with the vibrational modes, sorted from low to high (\(\text{cm}^-1\)).
    •