From 4ee7385d84a3ac52e6cb281d271607db7a780ca3 Mon Sep 17 00:00:00 2001
From: Yorick Lassmann <13168299+yoricklassmann@users.noreply.github.com>
Date: Wed, 30 Nov 2022 14:01:57 +0000
Subject: [PATCH] Update README.md
---
README.md | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/README.md b/README.md
index 40aa996..0888e45 100644
--- a/README.md
+++ b/README.md
@@ -86,7 +86,7 @@ step = 0.1
| **Input variable name** | **Description** | **Possible options** |
|:-----------------------------------|:-------------------------------|:----------------------------|
-| `internalType` | Internal coordinate type | `bl`, `ba`, or `td` |
+| `internalType` | Internal coordinate type | `bl`, `ba`, or `td` |
| `internalName` | Name of contributing atoms | `a1-a2` (bl)
`a1-a2-a3` (ba)
`a1-a2-a3-a4` (td) |
| `expecType` (only in aims) | Way of calculating internal | `incoherent` or `coherent` |
@@ -100,3 +100,8 @@ If `expecType = coherent` then there are additional parameters determining the r
### Molecular population:
+| **Input variable name** | **Description** | **Possible options** |
+|:--------------------------|:---------------------------------|:----------------------:|
+| `internalType` | Internal coordinate type | `bl`, `ba`, or `td` |
+| `dissPartners` | Atoms involved in dissociation | `a1-a2` |
+| `thresh` | Dissociation threshold | `float` |