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Re^4: Printing density matrix for a CI run

James Mao

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!


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,

>>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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