[molpro-user] Atomic masses used by molpro

[Andy May]

Lello,

If you read the manual:

http://www.molpro.net/info/current/doc/manual/node106.html

specifically:

'As in most quantum chemistry packages, the default for type is AVERAGE'

then this is the expected result. Of course, one can set the mass to 
exactly 12 using the instructions in the manual. Here is an example from 
the mailing list:

http://www.molpro.net/pipermail/molpro-user/2008-December/002791.html

Best wishes,

Andy

On 20/06/12 09:07, Raffaele BORRELLI wrote:
> Dear Users,
>
> I was using the command mass to retrieve the masses used by molpro.
> However I don't understand the results.
> The mass of carbon atoms seems to be 12.01100, while it should be
> exactly 12.00000, (the former seems to be the average atomic mass of the
> mixture of the two isotopes according to their natural abundance). What
> am I missing? What are the default masses actually used by molpro?
>
> Thanks
> Lello
>
>
>
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