[CPMD-list] Help on a simple question!

[Salomon Billeter]

Dear Zhou,

the short answer is: 219474.6314 cm^(-1)/Hartree. Since this answer is not
much more useful than 42, here a few hints:

- Vibrational analysis in CPMD returns the frequencies in cm^(-1) as well.
- You'll find typical frequencies in many books. Usually, they are listed
in cm^(-1).
- If you need to convert between units, have a look here:
  http://physics.nist.gov/cuu/Constants/index.html
  For this conversion, you would have looked up the Hartree energy,
Planck's constant, and the speed of light in vacuum.

A note about the link to NIST's database of fundamental constants: it
contains the updated values of the latest values CODATA agreed on. The last
update was 1998. It's a good idea to look up the values there, since even
newer textbooks (and some articles, too) tend to stick for some unknown
reasons to the 1979 recommended values. Some of the numbers changed quite
considerably since then.

Best regards,
Salomon