Molpro2000.6 problem

[Peter Knowles]

Tony, you can get round this problem by simply editing the line mxgrp=
in src/argos/binput.f and running make. With today's hundreds of
megabytes on even the humblest workstation, we are now in a position
to, and intend to, engineer this restriction away, but for now you
have to do what I recommend above.
Peter
At Fri, 28 Sep 2001 14:18:02 +1000,
Tony Scott wrote:
> 
> 
> One of our group members has the following input deck:
> 
>    ***,ccsd/MTA'V5Z//CCSD(T)/cc-pVQZ Magnesium Dihydroxide Mg(OH)2 C2
>   memory,75.0,M;
>   BASIS
>   h=v5z
>   spdfgh,o,av5z
>   p,O,195.5*3
>   d,O,5.879*3,5.879*9,5.879*27
>   f,O,4.016*3,4.016*9
>   g,O,3.35*3
>   spdfgh,Mg,v5z
>   p,Mg,.14410000E+04*3
>   d,Mg,0.11710000E+01*3
>   d,Mg,0.11710000E+01*9
>   d,Mg,0.11710000E+01*27
>   f,Mg,0.4480000*3
>   g,Mg,0.444*3
>   END
> 
>   GEOMETRY
>   UNITS=ANGSTROM
>   MG,0,      0.000000,    0.000000,    0.000000
>   O,0,       0.000000,    1.775014,    0.000000
>   O,0,       0.000000,   -1.775014,    0.000000
>   H,0,       0.401475,    2.632372,    0.000000
>   H,0,      -0.401475,   -2.632372,    0.000000
>   ENDG
>   int;
>   rhf;
>   accu,12;
>   maxit,150;
>   ccsd;
>   ---
> 
> which gives the following output and error:
> 
> >  mxmblk= 32  mxmbln= 32  ncache=  8192  noblas=0  nroll=3
> 
> >                                          ***  PROGRAM SYSTEM MOLPRO  ***
> >                                       Copyright, University of 
> > Birmingham, 1997
> >
> >                                     Version 2000.6 linked 23 Apr 2001 
> > 12:17:16
> >
> >
> >  
> > *************************************************************************
> > *********************************************************
> >  LABEL *   CCSD/MTA'V5Z//CCSD(T)/CC-PVQZ MAGNESIUM DIHYDROXIDE MG(OH)2 
> > C2
> >  OSF1-V5.1/sc37(alpha)    64 bit 
> > Version                                                 DATE:  
> > 28-Sep-01         TIME: 11:28:44
> >  
> > *************************************************************************
> > *********************************************************
> >
> >  Installed patches: bccd f77fix fujitsu ibmconf1 tripudec varfreq2
> >
> >
> >  Modules:           bench direct doc local
> >  
> > *************************************************************************
> > *********************************************************
> >
> >  Variable memory set to   75000000 words,  buffer space   158000 words
> >
> >
> >
> >  Using spherical harmonics
> >
> >  Library entry MG     S V5Z                  selected for orbital 
> > group  1
> >  Library entry MG     P V5Z                  selected for orbital 
> > group  1
> >  Library entry MG     D V5Z                  selected for orbital 
> > group  1
> >  Library entry MG     F V5Z                  selected for orbital 
> > group  1
> >  Library entry MG     G V5Z                  selected for orbital 
> > group  1
> >  Library entry MG     H V5Z                  selected for orbital 
> > group  1
> >  Library entry O      S AV5Z                 selected for orbital 
> > group  2
> >  Library entry O      P AV5Z                 selected for orbital 
> > group  2
> >  Library entry O      D AV5Z                 selected for orbital 
> > group  2
> >  Library entry O      F AV5Z                 selected for orbital 
> > group  2
> >  Library entry O      G AV5Z                 selected for orbital 
> > group  2
> >  Library entry O      H AV5Z                 selected for orbital 
> > group  2
> >  Library entry H      S cc-pV5Z              selected for orbital 
> > group  3
> >  Library entry H      P cc-pV5Z              selected for orbital 
> > group  3
> >  Library entry H      D cc-pV5Z              selected for orbital 
> > group  3
> >  mxgrp too small in binput
> >
> >  ERROR EXIT
> 
> 
> It appears as though the error originates in argos/binput.f file of the 
> source.
> 
> Is this a problem that can be fixed with re-compilation or is there a 
> Molpro directive that can be used to increase the size of mxgrp.
> 
> Thanking you in advance.
> 
> tony
> 
> 
> _______________________________________________________
> Dr. Anthony P. Scott,
> Computational Quantum Chemistry Gp,	Office Ph.: 	61-2-6125-3573
> Research School of Chemistry,		Dept. Ph.:  	61-2-6125-3637
> Australian National University,			Fax: 			61-2-6125-0750
> Canberra, ACT 0200,				
> AUSTRALIA.
> 
> E-mail: 	Anthony.Scott at anu.edu.au
> _______________________________________________________

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/