diff --git a/man/xtb.1.adoc b/man/xtb.1.adoc index 4550c3c68..57b73cc60 100644 --- 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 index 71f9e5e9b..56cf45b90 100644 --- 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)",& "",&