re-add extended (xt) PES search option #7
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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] [property] [property requirements] >> output.crenso 2>&1 &
crenso -l3 -P 4 -O 2 -vp thf 7.8 thf >> output.crenso 2>&1 &
• temperature now changeable from crenso
• general ouput improvements
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