[molpro-user] "2-ext paging plus 3-ext ints not yet working" error message during mp2 calculation
Cong Wang
eclipse at chem.helsinki.fi
Tue Oct 5 05:57:49 BST 2010
Dear everyone,
Hi,
I tried to do a mp2 calculation for a van der waals complex, such an
error message appears
****
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner,
1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.56D-06
Number of core orbitals: 20 ( 9 4 5 2 )
Number of closed-shell orbitals: 19 ( 7 5 5 2 )
Number of external orbitals: 572 ( 165 129 155 123 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 19
Number of N-2 electron functions: 190
Number of singly external CSFs: 2821
Number of doubly external CSFs: 14784864
Total number of CSFs: 14787686
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 6.54 MB
Multipassing necessary in transformation. To avoid, increase memory
by 3845495 words
? Error
? 2-ext paging plus 3-ext ints not yet working (kintc)!
? The problem occurs in cckint
kr.out byte 24417/24417 (END)
************
I tried to google such message, there is a thread but seems no solution
http://www.molpro.net/pipermail/molpro-user/2004-March/000879.html
How to solve this problem? If you need any other information, please
let me known
with best regards
Cong Wang
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