update solvation docs (#1028)

* update solvation docs Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * Update xhelp.f90 * Update xtb.1.adoc --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
grimme-lab · Apr 30, 2024 · 1f97a60 · 1f97a60
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diff --git a/man/xtb.1.adoc b/man/xtb.1.adoc
@@ -124,15 +124,28 @@ OPTIONS
     'ethylacetate', 'furane', 'hexandecane', 'hexane', 'methanol', 'nitromethane',
     'octanol', 'woctanol', 'phenol', 'toluene', 'thf', 'water'.
     The solvent input is not case-sensitive.
-    The Gsolv reference state can be chosen as 'reference' or 'bar1M' (default).
+    The Gsolv reference state can be chosen as 'reference', 'bar1M', or 'gsolv' (default).
 
 *-g, --gbsa* 'SOLVENT' ['STATE']::
     generalized born (GB) model with solvent accessable surface (SASA) model,
     available solvents are 'acetone', 'acetonitrile', 'benzene' (only GFN1-xTB),
     'CH2Cl2', 'CHCl3', 'CS2', 'DMF' (only GFN2-xTB), 'DMSO', 'ether', 'H2O',
     'methanol', 'n-hexane' (only GFN2-xTB), 'THF' and 'toluene'.
     The solvent input is not case-sensitive.
-    The Gsolv reference state can be chosen as 'reference' or 'bar1M' (default).
+    The Gsolv reference state can be chosen as 'reference', 'bar1M', or 'gsolv' (default).
+
+*--cosmo* 'SOLVENT/EPSILON'::
+    domain decomposition conductor-like screening model (ddCOSMO)
+    available solvents are all solvents that are available for alpb.
+    Additionally, the dielectric constant can be set manually or an ideal conductor
+    can be chosen by setting epsilon to infinity.
+
+*--tmcosmo* 'SOLVENT/EPSILON'::
+    same as --cosmo, but uses TM convention for writing the .cosmo files.
+
+*--cpcmx* 'SOLVENT'::
+    extended conduction-like polarizable continuum solvation model (CPCM-X),
+    available solvents are all solvents included in the Minnesota Solvation Database.
 
 *--cma* ::
     shifts molecule to center of mass and transforms cartesian coordinates

diff --git a/src/xhelp.f90 b/src/xhelp.f90
@@ -165,15 +165,15 @@ subroutine help(iunit)
    "    hexandecane, hexane, methanol, nitromethane, octanol, woctanol, phenol, toluene,",&
    "    thf, water.",&
    "    The solvent input is not case-sensitive. The Gsolv",&
-   "    reference state can be chosen as reference or bar1M (default).",&
+   "    reference state can be chosen as reference, bar1M, or gsolv (default).",&
    "",&
    "-g, --gbsa SOLVENT [STATE]",&
    "    generalized born (GB) model with solvent accessable surface (SASA) model,",&
    "    available solvents are acetone, acetonitrile, benzene (only GFN1-xTB), CH2Cl2,",&
    "    CHCl3, CS2, DMF (only GFN2-xTB), DMSO, ether, H2O, methanol,",&
    "    n-hexane (only GFN2-xTB), THF and toluene.",&
    "    The solvent input is not case-sensitive.", &
-   "    The Gsolv reference state can be chosen as reference or bar1M (default).",&
+   "    The Gsolv reference state can be chosen as reference, bar1M, or gsolv (default).",&
    "",&
    "--cosmo SOLVENT/EPSILON",&
    "    domain decomposition conductor-like screening model (ddCOSMO),",&