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EEEvsEEE
Usage: EEEvsEEE *.DFT.xyz vs. *.PM7.xyz and *.xTB.xyz
Convention about xyz-files:
Each xyz-file must contain energy in the 2-nd line
Energy in the first substring matching float number (e.g. Energy -233.46145057).
Energy units is hartree by default.
'vs.', 'and' are reserved words. There should be no files with the these names.
File.txt may be instead of xyz-files. Txt-file must have '.txt' extension and
contain one energy per line, e.g.
grep 'HEAT OF FORMATION' *.PM7.arc > PM7.txt
EEEvsEEE *.DFT.xyz vs. PM7.txt
Options:
-u=units 'h' is hartree, 'k' is kcal
For example, for arguments *.DFT.xyz vs. *.PM7.xyz and *.xTB.xyz
-u=hkh (hartree for DFT and xTB, kcal for PM7)
-Edisp Grimme's D3 correction (if 2nd line of xyz file contains
substring 'Edisp -9.79' (kcal/mol))
-min Default behavior is to print energies with 1st point to be zero level.
This option forces minimal energy to be zero level.
-no_print_E Copmact output. Only statistics.
Последняя модификация: Tue Feb 26 13:28:18 2019
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