From NWChem
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Posts 24
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| 9:36:41 AM PDT - Thu, Sep 7th 2017 |
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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
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 10
Posts 1604
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| 10:23:43 AM PDT - Thu, Sep 7th 2017 |
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| Change checked into the svn repository
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