Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций


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

-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