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• vapor pressure option added (can only be used with COSMO-RS in censo) How to use crenso for a vapor pressure calculation: Option: -vp (alpbsolvent_name, no file extension) (dielectric constant) (dcosmors potential file: only the solvent name e.g. thf not thf_25.pot) The information of the solvent parameters will be written to a file called 'same_solvents.json' which has the same construction as the file ~/.censo_assets/censo_solvents.json. If a user created same_solvents.json file is in the source calculation directory this file will be copied and used for the following calculation. { "same":{ "cosmors": ["same", "same"], "dcosmors": [null, "thf"], "xtb": [null, "thf"], "cpcm": [null, null], "smd": [null, null], "DC": 7.8 } } crenso [level] [parallel_info] [temperature] [property] [property requirements] >> output.crenso 2>&1 & crenso -l3 -P 4 -O 2 -temperature 298.15 -vp thf 7.8 thf >> output.crenso 2>&1 & • temperature now changeable from crenso • general ouput improvements
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