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CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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improved solvent handling
#15
Closed
fabothch
closed
3 years ago
fabothch
commented
3 years ago
added solvents dichloroethane and octane to solvents list
print clearer warning if solvent is not parameterized for the respective solvent model (and a replacement solvent is employed)
improved the automated SI generation (e.g. ALPB information)
improved the printout of the available density functionals in the tutorial option
crenso -tutorial
added an option for the calculation of vapor_pressure in combination with
crenso 1.0.4
and COSMO-RS
crenso -tutorial