Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

I can suggest you the following link and references therein:

http://onlinelibrary.wiley.com/doi/10.1002/qua.22041/abstract


For the related method based on SVD decomposition of transition density you look at these papers:

http://www.sciencedirect.com/science/article/pii/S0009261407008202

and

http://www.sciencedirect.com/science/article/pii/S0009261407004022

(available at http://coulson.chem.elte.hu/surjan/MayerCIS.pdf)

In particular, in the latter is is shown that SVD decomposition of
CIS coefficient matrix (i.e. CIS transition density) results in CIS
NOs.


In fact, the idea of CIS NOs is rather trivial as NOs are defined
for any method that has one-particle reduced density matrix defined.

Note, there are two types of one-particle density matrices
available for CIS - an expectation value density matrix and
a response-type density matrix and thus are two different types
of NOs. The NOs which are computed by default are for expectation
value density matrix.

Kind regards,
Alex Granovsky


On Wed Jan 15 '14 9:01pm, Pavlo Solntsev wrote
----------------------------------------------
>Dear Alex.

>Was CIS-NO idea developed by FF team or it was reported in literature? Could you please, provide some references if possible to read about CIS-NO.
>Thanks.
>Pavel.

>