[molpro-user] Errors in manual: DELT and OPRD
darkgenius4u at gmail.com
Tue Mar 20 13:50:56 GMT 2007
(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
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