From NWChem
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| 12:10:12 PM PDT - Wed, Jul 22nd 2015 |
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This is for the WIBNI (Wouldnt' It Be Nice If ...) list.
The kcal/Hartree constant is variously stated throughout NWChem rev 27248 source.
For a quick list, issue this command from the ./src directory:
fgrep -r "627.5" */*
In 51 occurrences, 17 are 627.509451, another 14 are values truncated to 1 or 2 decimal points.
Then there's all the rest.
The mysterious value 627.5093314 is unique to the ./vib directory files.
I do not suggest that someone do a janitorial reaming of all source to make it conform with NIST CODATA 2010 standards (in which case it would be 627.50947455).
Preferably, the kcal/Hartree factor would be consistently applied as 627.509451, not unlike when the Indiana legislature attempted to decree that PI = 3.2.
-drh
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