The problem occurs in AO_Integral_Matrix_Get

Aristotle Papakondylis papakondylis at chem.uoa.gr
Mon Feb 24 13:36:19 GMT 2003


Dear molpro users,
the following problem occurs when running relatively large ccsd(t)
calculations
with parallel molpro2002.3:

 **********************************************************************************************************************************



1PROGRAM * CCSD (Restricted open-shell coupled cluster)     Authors: C.
Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992


 CCSD(T)     terms to be evaluated (factor= 1.000)


 Number of core orbitals:          3 (  2  1 )
 Number of closed-shell orbitals: 10 (  6  4 )
 Number of external orbitals:    182 (102 80 )

 Number of N-1 electron functions:              20
 Number of N-2 electron functions:             190
 Number of singly external CSFs:              1864
 Number of doubly external CSFs:           2407054
 Total number of CSFs:                           2408918

 Molecular orbitals read from record     2130.2  Type=RHF/CANONICAL
(state 1.1)
 alpha=      81  beta=      72  sym_alpha=       1  sym_beta=       1
sym_gamma=       1  address=   11589  matrix_length=    1170
lenraw=    3312  buffer_length=   32768  cache_maximum=   29457
buffer_length-cache_maximum=    3311
 ? Error
 ? Buffer overflow
 ? The problem occurs in AO_Integral_Matrix_Get

 ERROR EXIT


 **********************************************************************************************************************************

any idea about this?
Thanks
regards
_________________________________
Aristotle Papakondylis
Assistant Professor
Physical Chemistry Laboratory
Department of Chemistry
University of Athens
P.O. Box 64004, 15710 Zografou
Athens, Greece
Phone:(+30210)7274565
Fax:  (+30210)7274752
e-mail: papakondylis at chem.uoa.gr
           apap at cc.uoa.gr
_________________________________






More information about the Molpro-user mailing list