[molpro-user] Error in CIS

[Raffaele Borrelli]

The binary version 2008.1
Is this something that can be fixed by recompiling the code?

Quoting Tatiana Korona <tania at tiger.chem.uw.edu.pl>:

> Rafaelle,
>
> One more question: which molpro version do you use and do you have a
> source-code version or rpm?
>
> This is just a stupid error: the subroutine calculating the number of
> configuration has been unnecessary called.
>
> Best wishes,
>
> Tatiana
>
> 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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>>
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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)



-- 
-----------------------
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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