Hi,
does anyone know where exactly the Energy value in the header of a .xyz
file comes from when converting from the .out file of a Gaussian
calculation?
Typical command line:
obabel -ig16 g.out -oxyz -O g.xyz
It seems that the Energy value is very similar to the last "SCF Done"
energy, converted in kcal/mol, but it's not identical...
Example
.out file
SCF Done: E(RB3LYP) = -791.596170516 A.U. after 1 cycles
xyz file:
Energy: -496734.0926229
The correct conversion, Hartree > kcal/mol, would be: -496734.096630869
(using 627.5094740631(12) kcal mol-1 Hartree-1, source Wikipedia)
Apart the almost insignificant discrepancy, in general I would recommend
against non SI units, but in this case, in the format conversion, I
would just copy a meaningful value from the original file, like the last
SCF Done, without conversion. This would allow other scientists to
replicate/verify the calculation digit-by-digit, without having to guess
which conversion was used.
Thanks for your kind attention!
Corrado
---
Dr. Corrado Bacchiocchi, Ph.D.
International Coordinator for the Chemistry Courses
School of Science and Technology
Chemistry Division
University of Camerino
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