[molpro-user] CASSCF error

Xinzheng Yang yangxinzheng at gmail.com
Fri Apr 1 22:43:02 BST 2005


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



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