[molpro-user] Error in MCSCF.
Wang Mingwei
mingwei6114 at gmail.com
Tue Apr 24 07:49:55 BST 2007
Hi everyone,
I got this following error message in a multi calculation:
Number of core orbitals: 149 (149 )
Number of closed-shell orbitals: 6 ( 6 )
Number of active orbitals: 10 ( 10 )
Number of external orbitals: 93 ( 93 )
Number of CSFs: 210 ( 210 determinants, 210 intermediate states)
CI vector dump at record 1.1
Valence orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1
)
Frozen core orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1
)
?ERROR IN RESERVE_DUMP: NO RECORD GIVEN
Could anyone tell me the reason?
Thanks a lot.
mingwei
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