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Re^2: Printing density matrix for a CI run

James Mao
xjamesmao@gmail.com


Hi Alex,

I am using ALDET CI. The keyword NFLGDM refers to the one in $CIDET group.

I also notice in MCSCF calculations the one-electron density matrix Firefly prints is always over natural orbitals. Is there any option to switch to MOs?

Thank you very much.
Best regards,
James

On Mon Jun 16 '14 9:31pm, Alex Granovsky wrote
----------------------------------------------
>Are you interested in DM1 for GUGA CI or ALDET CI?

>Kind regards,
>Alex Granovsky
>
>
>On Mon Jun 16 '14 6:59pm, James Mao wrote
>-----------------------------------------
>>Anyone knows how to print out the density matrix over MOs in a CI run for Firefly? In GAMESS, it is set by NFLGDM(1)=2. But it seems Firefly just ingore this keyword. Thanks.


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