Added documentation for custom solvation radii

cyllab · Feb 2, 2022 · aa56b35 · aa56b35
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Showing 3 changed files with 15 additions and 7 deletions.
diff --git a/README.md b/README.md
@@ -77,12 +77,13 @@ pip install git+https://github.com/cyllab/ccinput
 Simply use the `ccinput` command with the desired parameters:
 ```
 usage: ccinput [-h] [--basis_set BASIS_SET] [--solvent SOLVENT] [--solvation_model SOLVATION_MODEL]
-               [--solvation_radii SOLVATION_RADII] [--specifications SPECIFICATIONS]
-               [--density_fitting DENSITY_FITTING] [--custom_basis_sets CUSTOM_BASIS_SETS] [--xyz XYZ]
-               [--file FILE] [--output OUTPUT] [--constraints CONSTRAINTS] [--freeze ATOM [ATOM ...]]
-               [--scan ATOM [ATOM ...]] [--from FROM] [--to TO] [--nsteps NSTEPS] [--step STEP]
-               [--nproc NPROC] [--mem MEM] [--charge CHARGE] [--mult MULT] [--d3 | --d3bj]
-               [--name NAME] [--aux_name AUX_NAME] [--header HEADER] [--version]
+               [--solvation_radii SOLVATION_RADII] [--custom_solvation_radii CUSTOM_SOLVATION_RADII]
+               [--specifications SPECIFICATIONS] [--density_fitting DENSITY_FITTING]
+               [--custom_basis_sets CUSTOM_BASIS_SETS] [--xyz XYZ] [--file FILE] [--output OUTPUT]
+               [--constraints CONSTRAINTS] [--freeze ATOM [ATOM ...]] [--scan ATOM [ATOM ...]]
+               [--from FROM] [--to TO] [--nsteps NSTEPS] [--step STEP] [--nproc NPROC] [--mem MEM]
+               [--charge CHARGE] [--mult MULT] [--d3 | --d3bj] [--name NAME] [--aux_name AUX_NAME]
+               [--header HEADER] [--version]
                software type method
 ```
 

diff --git a/docs/source/overview.rst b/docs/source/overview.rst
@@ -89,7 +89,8 @@ Coupled Cluster                    n.a.        no
 Feature                         Gaussian 16    ORCA 5
 =============================== ============ ===========
 Implicit solvation                 yes         yes
-Choice of solvation radii          yes         yes
+Choice of solvation radii set      yes         yes
+Custom solvation radii             yes         yes
 Custom basis sets                  yes         yes
 Density fitting                    yes         no
 Custom additional keywords         yes         yes

diff --git a/docs/source/usage.rst b/docs/source/usage.rst
@@ -181,6 +181,12 @@ All     UFF (g16 default)
 
 .. [SMD18] E. Engelage, N. Schulz, F. Heinen, S. M. Huber, D. G. Truhlar, C. J. Cramer, *Chem. Eur. J.* **2018**, *24*, 15983-15987.
 
+Custom solvation radii
+^^^^^^^^^^^^^^^^^^^^^^
+
+Specific solvation radii to use for some elements.
+
+The format to use is "<ELEMENT>=<RADIUS>;...", for example: "H=1.00;Li=1.70;".
 
 Specifications
 ^^^^^^^^^^^^^^