Hello,
I have a problem with the xxx.energy files. I need the vacuum energy in an xxx.energy file for COSMOthermX (version C3.0 12.01). I did not use TmoleX but exclusively "define" for inputs. To get the xxx.energy file I used t2x-c > xxx.energy.
For chloroform is then obtained:
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Energy = -1419.489271923
C 0.0001029 -0.0000890 0.4792253
H -0.0000997 -0.0004799 1.5688985
Cl -1.7031420 0.1828153 -0.0632477
Cl 1.0100008 1.3838678 -0.0620981
Cl 0.6931480 -1.5662541 -0.0638385
The problem is that this file can not be read by COSMOthermX.
I've played around on the file until it can be read by COSMOthermX. It now looks like this:
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ENERGY= -1419.489271923;METHOD=b-p;BASIS=def-TZVP;
C 0.0001029 -0.0000890 0.4792253
H -0.0000997 -0.0004799 1.5688985
Cl -1.7031420 0.1828153 -0.0632477
Cl 1.0100008 1.3838678 -0.0620981
Cl 0.6931480 -1.5662541 -0.0638385
But I do not know which change is the important. I would be glad if someone could tell me what things in xxx.energy (created with t2x) need to be changed so they can be read by COSMOthermX.
greetings
Turboooo