[molpro-user] Error in CIS

Raffaele Borrelli rborrelli at unisa.it
Thu May 21 13:46:38 BST 2009

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?


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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