Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^3: Printing density matrix for a CI run

Alex Granovsky

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.

This message contains the 8 kb attachment
[ ]

[ Previous ] [ Next ] [ Index ]           Mon Jun 16 '14 11:09pm
[ Reply ] [ Edit ] [ Delete ]           This message read 695 times