[molpro-user] Hard limits on CAS space sizes?

Tue May 24 05:17:36 BST 2005

Hi Molpro-users,

After thinking about it some more, it seems to me that a good way to do this is with the RESTRICT card, keeping only configurations with between 16 and 18 electrons in the lower 10 orbitals.  With this in mind, I have included the line

RESTRICT,16,18,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1,63.1,64.1

Should this do the trick?  Is the interval between nmin and nmax a closed interval?

Cheers,

Seth

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Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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----- Original Message -----
From: Dr Seth OLSEN <s.olsen1 at uq.edu.au>
Date: Tuesday, May 24, 2005 2:10 pm
Subject: Re: [molpro-user] Hard limits on CAS space sizes?

> 
> Hi Molpro-users,
> 
> My apologies, but I made a mistake in my last communique.  I did 
> not mean to say that the orbitals would be cored in the MRCI that I 
> am trying to mimick in multi.  The configuration space would be 
> exactly the configurations generated by CAS(2,2)*MRCI, within a 
> larger active space (say, of all the valence electrons).
> 
> Cheers,
> 
> Seth
> 
> 
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> 
> Dr Seth Olsen, PhD
> Postdoctoral Fellow, Computational Systems Biology Group
> Centre for Computational Molecular Science
> Chemistry Building,
> The University of Queensland
> Qld 4072, Brisbane, Australia
> 
> tel (617) 33653732
> fax (617) 33654623
> email: s.olsen1 at uq.edu.au
> Web: www.ccms.uq.edu.au 
> 
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> 
> 
> 
> 
> ----- Original Message -----
> From: Dr Seth OLSEN <s.olsen1 at uq.edu.au>
> Date: Tuesday, May 24, 2005 1:49 pm
> Subject: Re: [molpro-user] Hard limits on CAS space sizes?
> 
> > 
> > 
> > Hi Molpro-users,
> > 
> > The machine I am running on (Sun v880) is a 64 bit machine, and I 
> > have compiled molpro with 64 bit integers.  Attempting to run the 
> > job with a CAS(18,16) active space yields the same result.
> > 
> > Could this be related to another parameter, set perhaps in 
> molpro.rc?> 
> > Cheers,
> > 
> > Seth
> > 
> > ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> > 
> > Dr Seth Olsen, PhD
> > Postdoctoral Fellow, Computational Systems Biology Group
> > Centre for Computational Molecular Science
> > Chemistry Building,
> > The University of Queensland
> > Qld 4072, Brisbane, Australia
> > 
> > tel (617) 33653732
> > fax (617) 33654623
> > email: s.olsen1 at uq.edu.au
> > Web: www.ccms.uq.edu.au 
> > 
> > ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> > 
> > 
> > 
> > 
> > ----- Original Message -----
> > From: Alex Brown <alex.brown at ualberta.ca>
> > Date: Tuesday, May 24, 2005 11:48 am
> > Subject: Re: [molpro-user] Hard limits on CAS space sizes?
> > 
> > > Hi Seth,
> > > 
> > > > I'm doing CASSCF on a molecule with 274 contracted basis 
> > > functions and 
> > > > 126 electrons.  I would like to perform a CAS(18,18) 
> > calculation 
> > > on 
> > > > this molecule, averaged over the two lowest states.  I'm 
> > working 
> > > on an 
> > > > SMP box with 8 processors and 30GB of ram.  So far I have not 
> > had 
> > > much 
> > > > luck with the calculation, which quits very soon after 
> calling 
> > > MULTI, 
> > > > before the calculation apparently starts in earnest.  Am I 
> > > running 
> > > > into a hard-coded limit in molpro?  If so, can I recompile 
> and 
> > > get 
> > > > around the limit?
> > > 
> > >   This came up on the list a while ago. The hard limit is 16 
> > > active 
> > > orbitals on a 32-bit system. If you have a 64-bit machine, then 
> > > this 
> > > should not be the problem. Below I quote Peter Knowles response 
> > to 
> > > the 
> > > list - there were a couple other posts/responses to this thread 
> > at 
> > > that 
> > > time.
> > > 
> > > I hope this helps.
> > > 
> > > Regards,
> > > Alex
> > > 	
> > > Alex Brown
> > > Assistant Professor
> > > Department of Chemistry
> > > University of Alberta
> > > Edmonton, AB
> > > T6G 2G2
> > > http://www.chem.ualberta.ca/~abrown/
> > > 
> > > 
> > > 
> > > 
> > > • 	To: The Matt <thompsma at xxxxxxxxxxxx>
> > > 	• 	Subject: Too Many Active Orbitals?
> > > 	• 	From: Peter Knowles <P.J.Knowles at xxxxxxxxxx>
> > > 	• 	Date: Wed, 02 Jul 2003 17:45:41 +0100
> > > 	• 	Cc: Molpro List <molpro-user at xxxxxxxxxx>
> > > 	• 	In-reply-to: <1057163627.537.6.camel at ixion.colorado.edu>
> > > 	• 	References: <1057163627.537.6.camel at ixion.colorado.edu>
> > > 	• 	Sender: owner-molpro-user at xxxxxxxxxxxxxxxxx
> > > 	• 	User-agent: X-Mailer: Wanderlust/2.11.0
> > > Yes, the number of closed+active (mrci, rs2) or active (mcscf, 
> rs2c)> > orbitals can be at most half of the number of bits in an 
> integer> > (integers are used to store patterns with 2 bits per active
> > > orbital). Apologies that this is not clearly stated in the manual.
> > > 
> > > Peter
> > > >
> > > >
> > > > The error I get reads:
> > > >  ERROR EXIT
> > > >  CURRENT STACK:      MAIN
> > > >
> > > >  Which is not very descriptive.  I appear to have plenty of 
> > > scratch 
> > > > space, but this would not appear to be the problem anyway b/c 
> I 
> > > get 
> > > > the same error running direct.  I note that the error is not 
> > your 
> > > > usual 'not enough memory error' either.  This makes me think 
> > that 
> > > > there may be a deeper issue.  Am I correct in this?  Is this 
> > > > calculation out of reach?
> > > >
> > > > Cheers,
> > > >
> > > > Seth
> > > >
> > > >
> > > >
> > > >
> > > > ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> > > >
> > > > Dr Seth Olsen, PhD
> > > > Postdoctoral Fellow, Computational Systems Biology Group
> > > > Centre for Computational Molecular Science
> > > > Chemistry Building,
> > > > The University of Queensland
> > > > Qld 4072, Brisbane, Australia
> > > >
> > > > tel (617) 33653732
> > > > fax (617) 33654623
> > > > email: s.olsen1 at uq.edu.au
> > > > Web: www.ccms.uq.edu.au
> > > >
> > > > ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> > > >
> > > >
> > > >
> > > >
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> 