[molpro-user] Errors in manual: DELT and OPRD
sasha at theochem.uni-stuttgart.de
Tue Mar 20 14:24:28 GMT 2007
It seems that the bug is indeed related to commands.registry. The bug is not
automatically reported, you can submit it yourself at:
(I can do it myself if you prefer).
On Tuesday 20 March 2007 14:50, you wrote:
> (Repost due to wrong subject format: maybe an administrator can
> remove my previous post which shows up as new topic, instead of as an
> answer to the current topic)
> While trying, I discovered that using OPROD instead of OPRD gives
> rise to this slightly different error:
> "Illegal directive OPROD for program MATROP"
> while -repeating my previous post- OPRD leads to
> "Unknown directive OPRD for command MATROP"
> Furthermore, when using OPROD, the calculation starts and the error
> is produced during runtime.
> When using OPRD, the error is produced by whatever prechecks the
> input before starting any calculation.
> Could it for example be that the prechecker relies on the directive
> OPROD (maybe from an older version), while the correct directive is
> OPRD, but it isn't accepted by the prechecker? This is indeed the
> problem, and the solution is to change the word "OPROD" in the file
> "commands.registry" in the Molpro "lib" directory to "OPRD". In this
> case, as Peter Reinhardt, the manual is correct, but the prechecker
> didn't allow one to use the correct directive.
> The same problem occurs with the "DELT"-directive, i guess, although
> this time the manual is wrong. Only the directive "DELTA" works, and
> since both DELT and DELTA are mentioned in the "commands.registry"
> file, one can use the correct keyword, but it isn't forbidden to use
> the wrong one.
> Is this bug automatically reported by posting it here on the mailing
> Jutho Haegeman
Dr. Alexander Mitrushchenkov
Institut für Theoretische Chemie
Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de
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