TOO MANY ENTRIES IN RECORD ...

Michael Vogel vogel at int.fzk.de
Wed Jan 14 13:46:41 GMT 2004


Hallo everybody!
I have problems calculating more than 25 states in
one MCSCF-calculation. The Molpro 2002.6 terminates
with:

 ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    2140.2  WHEN WRITING 
DENSITY/CHARGE           SET=50
!

The problem here is that I can not calculate less states in one MC-SCF
because of symmetry-contaminations. Here is the MCSCF-card of the
calculation:

multi;
occ,   6,3,3,1,3,1,1,0;
core,  2,1,1,0,1,0,0,0;
closed,3,2,2,0,2,0,0,0;
maxiter,30;
wf,21,1,1;
state,7;
wf,21,4,1;
state,7;
wf,21,6,1;
state,7;
wf,21,7,1;
state,7;
natorb,ci;
expec2,lxx,lyy,lzz;
!
The calculation works if I only calculate 3 states in each symmetry, but I 
need more!
Please tell me if you know how to solve this problem even if I have to compile 
the program on my own!

Many thanks
Michael Vogel




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