[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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