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Re^4: Printing density matrix for a CI run

James Mao
xjamesmao@gmail.com


Hi Alex,

I have no idea why I cannot get the density matrix printed several days ago. It seems everything works well now. Thank you very much for your kind help!

Cheers,
James

On Mon Jun 16 '14 11:09pm, Alex Granovsky wrote
-----------------------------------------------
>Hi James,

>I cannot reproduce your problems. Please see attached sample input and output files.
>The 1PDM is correctly printed in the output.

>Kind regards,
>Alex Granovsky
>
>
>On Mon Jun 16 '14 10:10pm, James Mao wrote
>------------------------------------------
>>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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