[molpro-user] Error in CIS

[Tatiana Korona]

Hi,

Send me your input, please.

Tatiana Korona

On Thu, 21 May 2009, Raffaele Borrelli wrote:

> Hi all,
> I am trying to perform a simple CIS calculation on a quite large system,
> 70 atoms with a 3-21g basis set.
> but I get the following error:
>
> States requested for CIS calculation: 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.110.1
>   Spin symmetry: singlet
>
>  Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 6.16D-06
>
>  Number of core orbitals:          48 (  48 )
>  Number of closed-shell orbitals: 106 ( 106 )
>  Number of external orbitals:     576 ( 576 )
>
>  Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL
> (state 1.1)
>
>  Number of N-1 electron functions:             106
>  Number of N-2 electron functions:            5671
>  Number of singly external CSFs:             61056
>  Number of doubly external CSFs:        1863948096
>  Total number of CSFs:                  1864009153
>
>  Length of J-op  integral file:               0.00 MB
>  Length of K-op  integral file:              36.64 MB
>
>  Address overflow for 32 bit arithmetic
>  Use 64 bit version!
>
> Now, this is quite strange since the number of CSF to be used is just 61056.
> And why does the system also numbers the doubly external CSF?
> What am I missing?
>
> Thanks
> Raffaele
>
> -- 
> -----------------------
> Dr Raffaele Borrelli
> Department of Chemistry
> University of Salerno
> via Ponte don Melillo
> Fisciano (SA), Italy I-84084
> phone: +39-089 969593
> email: rborrelli at unisa.it
> web: http://www.theochem.unisa.it
> -----------------------
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)