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
More information about the Molpro-user
mailing list