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update solvation docs #1028

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Apr 30, 2024
Merged

update solvation docs #1028

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c47498d
update solvation docs
Albkat Apr 29, 2024
cfc0c37
Update xhelp.f90
Albkat Apr 29, 2024
b550953
Update xtb.1.adoc
Albkat Apr 30, 2024
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17 changes: 15 additions & 2 deletions man/xtb.1.adoc
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions src/xhelp.f90
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Expand Up @@ -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),",&
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