[molpro-user] Why Don't Variables Work For Setting SA-CASSCF Parameters Outside of Command Block?

Andy May MayAJ1 at cardiff.ac.uk
Sun May 6 19:42:12 BST 2012


This problem (which only happened when the preceding calculation was 
unrestricted), has now been fixed and the fix is available in the 
'nightly' version. Note, you must set the variable with the 'set' 
directive, eg.:


Best wishes,


On 15/01/12 22:42, Seth Olsen wrote:
> Hi Molproers,
> I'm trying to get something set up, wherein it would be very useful to set the parameters of SA-CASSCF calculations outside the command block.  The manual seems to indicate clearly that this should be possible, but I am having recurring problems.  In the attached job, for example, the variables "mcocc", "mclosed" (alternatively, "occ" and "closed" are identically set, but this does not matter).  The SA-CASSCF (technically, CAS-CI) deck does not understand, and tries to execute a CAS of different CAS size than specified by the variables set outside the block (this can be seen at the end, where the CAS is starting - I killed it before it went on, because the CAS it wants to do is much too big for the resources allotted).  Can anyone else replicate this problem (and, better yet, can anyone explain it)?  The output file was too big to attach, but it is not really needed - it dies at the beginning of the MCSCF run just after it says that the CAS is 16 electrons in 15 orbitals (which is w
rong - it should be 4 in 3 according to the set variables).
> Many Thanks,
> Seth
> ---------------------------------------------------
> Seth Olsen
> ARC Australian Research Fellow
> 6-431 Physics Annexe
> School of Mathematics and Physics
> The University of Queensland
> Brisbane QLD 4072 Australia
> seth.olsen at uq.edu.au
> +61 7 3365 2816
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