[Pw_forum] Bond dissociation energy of CO (gas-phase)

[Prasenjit Ghosh]

Hi Ameya,

I did similar calculations some time back with PWscf & got reasonably good
results compared with expt.( atomization energy/dissociation energy=264
KCal/mole and C-O bond length=1.14 A) with pbe-rrkjus psp's for both O & C
with cutoffs:
ecutwfc= 32.0, ecutrho=192 and box length of 20 bohr. I also used a degauss
of 0.03 Ry.

May be u can try this.
Prasenjit.





-- 
PRASENJIT GHOSH,
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THEORETICAL SCIENCES UNIT,
JNCASR,
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