[molpro-user] Problem or limit in FCIDUMP ?

[Peter Knowles]

This works for me provided enough memory is allocated - for cc-pVQZ it seems you need ideally about 110 million words, although it will work with less, but a little more slowly.
Peter
On 25 Sep 2012, at 03:45, Yingjin Ma <cavalry.cn at gmail.com> wrote:

> Dear all:
> 
>       I use the "THE FULL CI PROGRAM" in Molpro2010.1 to get the transformed integrals. Using the small basis I can usually get  the correct "FCIDUMP" file, while the larger basis not work?
> 
> For example:
> !---------------------------------
> cartesian
> FF=1.412 ang
> basis=cc-pvqz
> geometry={
> F;
> F 1 FF;
> }
> 
> {hf;ORBPRINT,20;}
> 
> {fci;
> core,1,0,0,0,1,0,0,0;
> dump
> }
> !---------------------------------
> 
> If here I use "basis=cc-pvdz" or "basis=cc-pvtz", I could always get the right "FCIDUMP" file. But the "basis=cc-pvqz" only give the informations part, no integrals (see below), and the "basis=cc-pv5z" also don't work.
> 
> !---------------------------------------------------------
>  &FCI NORB=138,NELEC=14,MS2= 0,
>   ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,
>  2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,5,
>  5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,6,6,6,6,6,6,6,6,6,6,6,6,
>  6,6,6,6,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,8,8,8,8,8,8,8,8,
>   ISYM=1
>  &END
>            no integrals......
> !---------------------------------------------------------
> 
> Thanks in advance and best wishes,
> 
> 
> 
>                                                             Yingjin Ma
> 
> 
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html