grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Help message incorrect for GBSA and ALPB default reference state #1019

Closed TyBalduf closed 4 months ago

TyBalduf commented 5 months ago

Describe the bug The portion of the help text describing GBSA and ALPB:

--alpb SOLVENT [STATE]
    analytical linearized Poisson-Boltzmann (ALPB) model,
    available solvents are acetone, acetonitrile, aniline, benzaldehyde,
    benzene, ch2cl2, chcl3, cs2, dioxane, dmf, dmso, ether, 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).

-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).

Note the last line for each The Gsolv reference state can be chosen as reference or bar1M (default). This seems to imply bar1m is the default reference state. However, running either GBSA or ALPB with no reference state or an unknown reference state will print out in the "Solvation model" section:

Reference state                gsolv [1 M gas/solution]
Free energy shift                  1.8574E-03 Eh       1.1656E+00 kcal/mol

When running with the reference state explicitly set as bar1M:

Reference state                gsolv [1 bar gas/1 M solution]
Free energy shift                  4.8887E-03 Eh       3.0677E+00 kcal/mol

So it seems the default reference is really gsolv rather than bar1M.

Albkat commented 4 months ago

Hello, you are correct, xtb sets the gsolv state as the default reference.