From NWChem
Viewed 65 times, With a total of 1 Posts
|
|
|
Clicked A Few Times
Threads 10
Posts 24
|
|
| 9:36:41 AM PDT - Thu, Sep 7th 2017 |
|
ccCA thermochemistry ground state energy calculation has a small code defect.
Zero-point energy, while initially reported by src/vib/vib_wrtfreq/vib_WRTFREQ()
in kcal/mol units, is stored in the RTDB in Hartree (AU) units and requires no conversion
for use in the ccCA ground state energy calculation.
Please comment out:
722 : src/ccca/ccca_utils:ccca_print() zpe = zpe / AUKCAL
-Thanks,
Daniel R. Haney
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 7
Posts 1353
|
|
| 10:23:43 AM PDT - Thu, Sep 7th 2017 |
|
| Change checked into the svn repository
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
