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Re^3: Printing density matrix for a CI run

Alex Granovsky
gran@classic.chem.msu.su


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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