{SPAM}? [molpro-user] {SPAM}? mcscf optimisation

[Dr Seth OLSEN]

Hi Alister,

Did you wipe the wfn file between these runs?  If the results of the
beginning mcscf calculation were dumped to the wfn file than the program
will recognize that and opt for use of what it perceives to be the
latest relevant mcscf function (2140.2).  Try appending 'new' to the end
of your File 2 specification, or just erase the existing file before
proceeding.

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: Alister Page <alister.page at studentmail.newcastle.edu.au>
Date: Saturday, July 2, 2005 3:45 am
Subject: {SPAM}? [molpro-user] {SPAM}? mcscf optimisation
> Hi,
> Im using Molpro 2002.3 and am having some problems with the optg 
> routine.  im trying to optimise Be2 at the mcscf level.  my input 
> deck goes like,
> ***,
> memory specs
> geometry stuff
> basis stuff
> hf;wf,8,1,0;
> save,2100.2;
> multi;
> core,1,0,0,0,1;closed,1,0,0,0,1;
> occ,5,3,2,0,6,1,1;
> freeze,3.2,6.5,1.6,1.7;
> wf,8,1,0;start,2100.2;
> optg;
> ---
> 
> molpro comes back with 
> 
> Sorry, MCSCF gradients with frozen core not yet implemented in 
> Alaska.  Please try to use gradtyp=cadpac
> 
> Trying this, instead of optg i gave
> 
> optg;forces,gradtyp=cadpac;
> 
> and Molpro comes back with the same error....  Trying numerical 
> gradients instead of analytical gradients with
> 
> optg,numerical,startcmd=hf;
> 
> Molpro comes back with 
> 
> ?START RECORD 2140.2 CORRESPONDS TO DIFFERENT GEOMETRY
> 
> in the .log file (which makes no sense to me, shouldnt multi read 
> from 2100.2?)
> 
> Can anyone help me get around this problem?
> thanks in advance!
> 
> Alister Page
> Molecular Structure and Detection Group
> School of Environmental & Life Sciences
> The Faculty of Science & IT
> The University of Newcastle
> University Drive, Callaghan, NSW, 2308.
> Australia
> Room: LS4.03 (Life Sciences Building)
> Ph:  4921 7894
> Homepage:  
> http://msdg.science.uncle.newcastle.edu.au/alister/index.htm