Document --oniom option (#577)

grimme-lab · Feb 9, 2022 · 2be8eef · 2be8eef
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diff --git a/man/xtb.1.adoc b/man/xtb.1.adoc
@@ -69,6 +69,12 @@ OPTIONS
 *--gfnff, --gff* ::
     specify parametrisation of GFN-FF
 
+*--oniom* 'METHOD' 'LIST'::
+    use subtractive embedding via ONIOM method. 'METHOD' is given as `outer:inner`
+    where `inner` can be 'orca', 'turbomole', 'gfn2', 'gfn1', or 'gfnff' and
+    `outer` can be 'gfn2', 'gfn1', or 'gfnff'.
+    The inner region is given as a comma separated indices.
+
 *--etemp* 'REAL'::
     electronic temperature (default = 300K)
 

diff --git a/src/xhelp.f90 b/src/xhelp.f90
@@ -101,6 +101,12 @@ subroutine help(iunit)
    "--gfnff, --gff",&
    "    specify parametrisation of GFN-FF",&
    "",&
+   "--oniom METHOD LIST", &
+   "    use subtractive embedding via ONIOM method. 'METHOD' is given as 'outer:inner'", &
+   "    where 'inner' can be 'orca', 'turbomole', 'gfn2', 'gfn1', or 'gfnff' and", &
+   "    'outer' can be 'gfn2', 'gfn1', or 'gfnff'.", &
+   "    The inner region is given as a comma separated indices.", &
+   "",&
    "--etemp REAL",&
    "    electronic temperature (default = 300K)",&
    "",&