MCSCF frozen core orbitals convergence

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tranvantan
Posts: 2
Joined: 18 Jul 2014, 03:29
First name(s): tran
Middle name(s): van
Last name(s): tan
Affiliation: PhD
Country: Viet Nam

MCSCF frozen core orbitals convergence

Post by tranvantan » 24 Oct 2014, 10:42

Dear Dalton users,
I am doing some mcscf calculations with .FROZEN CORE ORBITALS but the calculation stops after a few iterations. You can see the input and output in the attachment. I am really appreciated if you could help me to get over it.
Best regards.
Tran Van Tan
Attachments
MOLECULE.INP
(273 Bytes) Downloaded 381 times
DALTON.OUT
(238.96 KiB) Downloaded 382 times
DALTON.INP
(295.14 KiB) Downloaded 417 times
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