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` |