[molpro-user] Technical Question

Mon May 18 07:37:39 BST 2015

Use density fitting (DF-HF)!
Best regards
Joachim Werner

> Am 14.05.2015 um 21:19 schrieb Martin Spenke <martinspenke at yahoo.de>:
> 
> Dear all, 
> 
> I am trying to run a Hartree-Fock calculation for a relatively large molecules (110 atoms).
> Unfortunately my tmp file increase to some 200-300 GB, how can i avoid that molpro writes the 2-electron integrals into the disk
> 
> 
> ----------------------------------    output ---------------------------
>  NUCLEAR CHARGE:                  446
>  NUMBER OF PRIMITIVE AOS:        1904
>  NUMBER OF SYMMETRY AOS:         1843
>  NUMBER OF CONTRACTIONS:          952   ( 952A   )
>  NUMBER OF CORE ORBITALS:          61   (  61A   )
>  NUMBER OF VALENCE ORBITALS:      293   ( 293A   )
> 
> 
>  NUCLEAR REPULSION ENERGY 9667.06988216
> 
> 
>  Eigenvalues of metric
> 
>          1 0.411E-03 0.423E-03 0.439E-03 0.102E-02 0.122E-02 0.134E-02 0.146E-02 0.171E-02
> 
> 
>  Contracted 2-electron integrals neglected if value below      1.0D-11
>  AO integral compression algorithm  1   Integral accuracy      1.0D-11
> 
>      28850.782 MB (compressed) written to integral file ( 16.5%)
> 
>      Node minimum: 4635.230 MB, node maximum: 4870.373 MB
> 
> 
>  NUMBER OF SORTED TWO-ELECTRON INTEGRALS:17148121260.     BUFFER LENGTH:  32768
>  NUMBER OF SEGMENTS: 179  SEGMENT LENGTH:   95999904      RECORD LENGTH: 524288
> 
>  Memory used in sort:      96.56 MW
> -------------------------------------------------
> 
> Best wishes
> Martin
> 
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