[molpro-user] Re: CASSCF Error

[Jacek Klos]

The way I know how to overcome this
error is to extend number of records in dump files.
You need to recompile  Molpro with parameter 'maxset' set to larger
value ( I used 500 in my case). This parameter is hardcoded in
molpro2002.6/src/common/dumpinfor and molpro2002.6/src/common/dumpinfow
files.
Best regards
Jacek Klos
------>
Dear Molpro users,

When I do a CASSCF calculation with 22 states or more, Molpro always
meet the following problem:


State-averaged charge density matrix saved on record  2140.2 (density
set49)

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

 ERROR EXIT
 CURRENT STACK:      MAIN


Does anyone has any suggestion of this problem?

Thank you very much!
-- 
Xinzheng Yang
Institute for Theoretical Chemistry,
The University of Texas at Austin


Jacek A. Klos
---------------------------------
Quantum Chemistry Laboratory     |
Department of Chemistry          |
University of Warsaw             |
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02-093 Warsaw                    |
Poland                           |
(+4822)8220211 ext. 213          |
e-mail: jakl at tiger.chem.uw.edu.pl|
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